DrugBank 6.0: the DrugBank Knowledgebase for 2024.

paper Cited Public

Authors: Knox, Craig; Wilson, Mike; Klinger, Christen M; Franklin, Mark; Oler, Eponine; Wilson, Alex; Pon, Allison; Cox, Jordan; Chin, Na Eun Lucy; Strawbridge, Seth A; Garcia-Patino, Marysol; Kruger, Ray; Sivakumaran, Aadhavya; Sanford, Selena; Doshi, Rahil; Khetarpal, Nitya; Fatokun, Omolola; Doucet, Daphnee; Zubkowski, Ashley; Rayat, Dorsa Yahya; Jackson, Hayley; Harford, Karxena; Anjum, Afia; Zakir, Mahi; Wang, Fei; Tian, Siyang; Lee, Brian; Liigand, Jaanus; Peters, Harrison; Wang, Ruo Qi Rachel; Nguyen, Tue; So, Denise; Sharp, Matthew; da Silva, Rodolfo; Gabriel, Cyrella; Scantlebury, Joshua; Jasinski, Marissa; Ackerman, David; Jewison, Timothy; Sajed, Tanvir; Gautam, Vasuk; Wishart, David S
Year: 2024
Journal: Nucleic acids research
PMID: 37953279
DOI: 10.1093/nar/gkad976
PMCID: PMC10767804

Figure 1.

Highlights of the current DrugBank Online interface. This figure shows screenshots highlighting different parts of the current DrugBank Online user interface. (A) The main search bar present on the homepage that allows users to search by Drugs, Targets, Pathways and Indications. (B) DrugBank's chemical search page; users can draw arbitrary chemical structures as search inputs to the known structures present in DrugBank. Selecting ‘Molecular Weight’ at the top will instead allow users to supply a range of molecular weights with which to filter DrugBank drugs by (C) DrugBank's advanced search function, which allows users to design complex queries using predicates. Here, for example, the name of any returned entry must contain the string ‘acet’ and the drug must be approved. Users can also specify one or more additional fields to show up in the results; these fields, however, have no effect on the actual search. (D) The first result of the query shown in (C). Users who are logged in to a free account can also export the search results as a CSV file. (E) A view of the DrugBank Online homepage on a mobile device. (F) A DrugBank drug card as viewed on mobile. Note the small floating ‘NAV’ bar on the left hand side of the screen. (G) The navigation bar in action on mobile; in this case, the user has selected ‘Categories’, revealing the subsections present in the drug card for this section.

Figure 2.

Improved user interfaces in DrugBank 6.0. This figure outlines some of the interface improvements in the latest version of DrugBank. (A) An overview of the new interaction checker interface, showing the search bar. (B) The same view as (A), but with three drugs added. Clicking the pink button with a minus sign removes the drug from the selection. (C) One of three interactions found upon clicking ‘Check Interactions,’ which populate below the main interface. Note that this interaction is between Clarithromycin and Warfarin and is considered ‘major’ in terms of severity. (D) The same view as (C) showing the result of expanding both the extended description and references sections. (E) An overview of the new visual metabolism interface present in drug cards. (F) Appearance of the interface when a user mouses over 2-propylsuccinic acid. Note that this metabolite and its direct parent, 2-n-propyl-4-oxopentanoic acid, are coloured pink while all previous metabolites and the starting compound are coloured grey. (G) The reaction overview screen reached by clicking on 2-propylsuccinic acid.

#	Section	Preview
0	Introduction	Drug research has increasingly become a field of data science. High-throughput technologies such as…
1	Introduction	make informed decisions. Often, the sheer volume of drug-gender, drug-response, drug-genotype,…
2	Introduction	It is because of these emerging trends in drug informatics that we established DrugBank in 2006 (6).…
3	Introduction	Throughout the past 18 years, DrugBank's content, accessibility and layout have continuously…
4	Introduction	Herein we provide an overview of the most recent, open-access version of the DrugBank knowledgebase.…
5	Introduction	quality, by developing and refining data entry SOPs, improving training and expanding the number of…
6	Layout, backend and curation protocols — Frontend layout	DrugBank's web layout has evolved significantly since the last release in 2018. The new homepage…
7	Layout, backend and curation protocols — Frontend layout	As before, the DrugBank homepage offers dropdown menu tabs through a navigation bar to support…
8	Layout, backend and curation protocols — Frontend layout	shows users the number of drugs and associated drug targets within each drug category. Similarly,…
9	Layout, backend and curation protocols — Frontend layout	Under ‘Search’, users may search DrugBank by Chemical Structure (via drawn structure images,…
10	Layout, backend and curation protocols — Frontend layout	To address the needs of mobile users, we also undertook extensive development of a mobile-friendly…
11	Layout, backend and curation protocols — Backend design	DrugBank 6.0 was implemented using a newly updated version of Ruby on Rails (http://rubyonrails.org,…
12	Layout, backend and curation protocols — Knowledgebase curation protocols	The DrugBank curation team (comprising bioinformaticians, trained pharmacists and individuals with…
13	Layout, backend and curation protocols — Knowledgebase curation protocols	Throughout the entire process, significant emphasis is placed on using a robust set of standard…
14	Data additions — New approved drugs	Since the publication of DrugBank 5.0, there have been 919 newly approved drugs and drug salts…
15	Data additions — New approved drugs	Since 2018, DrugBank has expanded its reported drug coverage from just three geographic regions [the…
16	Data additions — New approved drugs	For the US, Canada and EU, the DrugBank team manually monitors new drug approvals and adds or…
17	Data additions — New drug metabolites	Since the publication of DrugBank 5.0, there have been 1677 new drug metabolites added for which…
18	Data additions — New investigational drugs	Since the publication of DrugBank 5.0, there have been 3161 new investigational/experimental (phase…
19	Data additions — New drug–drug and drug–food interactions	Since the publication of DrugBank 5.0, the number of drug–drug interactions has grown from 365 984…

Name	Type
13C local	drug
13C NMR local	drug
1D 1H NMR local	drug
1H local	drug
accurate 1D 1H and 13C NMR spectral predictions local	drug
accurate collision cross section (CCS) data local	drug
accurate MS/MS spectral predictions local	drug
accurate retention index (RI) data local	drug
ADME pathway local	drug
adverse effect local	phenotype
affected drug local	drug
alcohol	phenotype
AllCCS local	drug
allergenics local	drug
amino acid local	drug
Approved local	drug
biotech drug local	drug
biotech drugs local	drug
Blood protein carrier local	drug
Canada	cohort
Canada local	drug
Carriers local	gene
CCS local	drug
cell transplant therapies local	drug
CFM-ID 4.0 local	drug
Chromatographic data local	drug
clinicaltrials.gov local	cohort
collision cross section (CCS) local	drug
compound	drug
DeepCCS local	drug
Disease local	drug
drug	drug
Drug action local	drug
DrugBank local	cohort
DrugBank local	drug
DrugBank 5.0 local	cohort
DrugBank 6.0 local	cohort
DrugBank 6.0 local	drug
DrugBank curation team local	cohort
DrugCard local	drug
Drug-carrier entries local	drug
Drug category local	drug
drug compounds local	drug
Drug–drug interaction local	phenotype
drug–drug interactions local	phenotype
Drug–drug interactions local	drug
Drug–drug interactions local	phenotype
Drug-enzyme entries local	drug
Drug–food interaction local	phenotype
Drug–food interactions local	drug
Drug–food interactions local	phenotype
Drug metabolism local	drug
drug metabolites local	drug
drugs	drug
Drug-transporter entries local	drug
EI-MS local	drug
enzyme	drug
Enzymes local	gene
EU local	cohort
EU local	drug
experimental EI-MS spectra local	drug
experimental MS/MS spectra local	drug
FDA-approved drugs local	drug
food intake	phenotype
GC column local	drug
GC–MS local	drug
GC–MS Search local	drug
gene therapies local	drug
genetic variants	cohort
Grapefruit products local	drug
H2O local	drug
HMDB local	drug
hypersensitivity	phenotype
IMS local	drug
Investigational drugs local	drug
investigational/experimental drugs local	drug
ion mobility spectroscopy (IMS) local	drug
Ion mobility spectroscopy (IMS) local	drug
LC–MS local	drug
LC–MS/MS Search local	drug
LC–MS Search local	drug
Membrane transporter local	drug
Metabolic local	drug
metabolite local	drug
metabolites	drug
METLIN dataset local	cohort
MOA pathway local	drug
monoclonal antibodies local	drug
MS local	drug
MS/MS local	drug
narrow therapeutic index local	phenotype
NMR chemical shifts local	drug
NMR Search local	drug
no derivatization local	drug
NP-MRD local	drug
NTI drugs local	drug
nucleic acid local	drug
nucleotide	drug
OMx Personal Health Analytics Inc. local	cohort
other drugs	drug
overdose outcomes local	phenotype
Pathway local	drug
PathWhiz pathway drawing system local	drug
Pharmaco-genomics local	drug
Pharmaco-metabolomics local	drug
Pharmaco-proteomics local	drug
Pharmaco-transcriptomics local	drug
Physiological local	drug
protein	drug
protein-based therapies local	drug
protein kinases	drug
pure compound local	drug
response	phenotype
Retention time local	phenotype
RI-Pred local	drug
Rock inhibitor	drug
RT local	drug
RTPred predictor local	drug
sex	phenotype
Signaling local	drug
small molecule drug compounds local	drug
small molecule drugs local	drug
small molecules	drug
Spectral data local	drug
St. John's Wort local	drug
subject drug local	drug
tandem IMS-MS systems local	drug
TBDMS local	drug
TBDMS derivatization local	drug
Therapeutic categories local	drug
therapeutic monitoring local	phenotype
TMS	drug
TMS derivatization local	drug
Transporters local	gene
University of Alberta local	cohort
US	cohort
US local	drug
vaccines local	drug
Wishart research group local	cohort

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In this knowledge base

Title	Year	PMID
Genome-wide analyses identify 30 loci associated with obsessive-compulsive disorder.	2025	40360802

External

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Knowledge graph-enhanced deep learning for pharmaceutical demand forecasting.	Chen X et al.	—	2026	→
Large-Scaled Proteomics Analysis for Glaucoma: Integrated Genetics, Multi-Omics, UK Biobank and Therapeutic Analysis.	Xu J et al.	—	2026	→
Large-scale identification of protein biomarkers and therapeutic targets in heart and brain disease.	Wu C et al.	—	2026	→
Large-scale integration of omics and electronic health records to identify potential risk protein biomarkers and therapeutic drugs for cancer prevention.	Li Q et al.	—	2026	→
Leukotriene receptor antagonists and eosinophilic granulomatosis with polyangiitis: a disproportionality analysis from FAERS, JADER, CVAR databases integrated with network pharmacology.	Liang C et al.	—	2026	→
M6AREG 2.0: the landscape of m6A-centered crosstalk with diverse epigenetic regulation.	Yang M et al.	—	2026	→
Macrocycle-DB: a comprehensive database for macrocycle-based drug discovery.	Jiang M et al.	—	2026	→
Magnetic C<sub>18</sub>-modified mesoporous silica as an efficient adsorbent for dispersive solid phase microextraction of cardiac glycosides in human plasma.	Chen J et al.	—	2026	→
Mapping drug mechanisms with ProteomicsDB: unified omics and cell sensitivity data at scale.	Picciani M et al.	—	2026	→
MASI2.0: Insights of Microbiota Metabolic Potential from Incorporating Genomic Information on Microbiota-Active Substance Interactions.	Hou D et al.	—	2026	→
Maternal-to-Infant Transfer of Medications for Type 2 Diabetes Mellitus Via Breastmilk: A Systematic Review of Available Evidence and Clinical Guidelines.	Richardson K et al.	—	2026	→
Medicines, Diseases, Indications, and Contraindications (MeDIC): a foundational resource to support drug repurposing.	DeLuca M et al.	—	2026	→
MetabFlow: a comprehensive metabolic map for exogenous natural products.	Zhu S et al.	—	2026	→
Metformin-mediated modulation of gut microbiota-derived trimethylamine N-oxide (TMAO) in myocardial infarction: Insights from in vivo, metabolomics, and in silico studies.	Maharana KC et al.	—	2026	→
MGDB: a curated database for molecular glues.	Li C et al.	—	2026	→
MGTbind: a comprehensive database of molecular glue ternary interactome.	Zhu J et al.	—	2026	→
Microbiome-driven PKs: redefining drug metabolism beyond host enzymes.	Belančić A et al.	—	2026	→
Migraine and the Excessive Dispensation of Triptans: A Real-World Evidence Study of Colombian Patients.	Valladales-Restrepo LF et al.	—	2026	→
MiMeDB 2.0: the Human Microbial Metabolome Database for 2026.	Kruger R et al.	—	2026	→
Mixed-model and transcriptome-wide association analyses identify transcription factors and genes associated with colorectal cancer susceptibility.	Chen Z et al.	—	2026	→
Modulation of Network Plasticity Opens Novel Therapeutic Possibilities in Cancer, Diabetes, and Neurodegeneration.	Kerestély M et al.	—	2026	→
MOKCa-3D database: functional and structural analysis of missense mutations in cancer.	Haile B et al.	—	2026	→
MPHGNN: metapath-guided heterogeneous graph neural network for miRNA-drug resistance association prediction.	Huang G et al.	—	2026	→
Multi-modal contrastive learning based on molecular and textual data for drug response prediction.	Duan M et al.	—	2026	→
Multiple trait association analysis revealed common genetic loci between lung cancer and heart failure.	Mu L et al.	—	2026	→
Multi-relational knowledge graph for drug-drug interaction prediction via dual aggregation and collaborative optimization.	Wei Y et al.	—	2026	→
Multi-sorbent passive sampler for the preconcentration of contaminants with broad polarity spectrum in drinking water, including very polar compounds.	Dufour V et al.	—	2026	→
Natural product-derived antifungals against Candida albicans: Chemical diversity and mechanisms of action.	Li R et al.	—	2026	→
NavDB: A Comprehensive Database for Voltage-Gated Sodium Channels Modulators and Targets.	Wang G et al.	—	2026	→
NeuProIO: A dual-Action Solid Drug Nanoparticle Topical Formulation for Simultaneous Intraocular Pressure Reduction and Neuroprotection for Glaucoma.	Xu L et al.	—	2026	→
Neuroprotective mechanisms of cobalamin in ischemic stroke insights from network pharmacology and molecular simulations.	Zhou L et al.	—	2026	→
New insights into mechanisms of valproic acid-induced neurodevelopmental toxicity in autism spectrum disorder: An integrative network toxicology approach combined with in vivo validation.	Long J et al.	—	2026	→
Nonmodified Strategy Enabled Proteome-Wide Mapping of Catechol Derivatives Interactome.	Qiao Z et al.	—	2026	→
NPCDR 2.0: the activity and structure landscape of natural product-based drug combination.	Gao Q et al.	—	2026	→
Pharmaco-behavioral profiling identifies suppressors of autism gene-associated phenotypes in zebrafish.	Jamadagni P et al.	—	2026	→
Pharmacogenetic Drug Administration and Community Health: A Cross-Sectional Telecommunication-Based Study.	Anfinogenova ND et al.	—	2026	→
Pharmacological restoration of mitochondrial permeability transition pore flickering by high-content drug repurposing.	Franchini E et al.	—	2026	→
Pharmacological targeting of the mycothiol cysteine ligase MshC in Mycobacteriumabscessus.	Nguyen TQ et al.	—	2026	→
Pharmacophore-driven kinase profiling applied to the PKIS2 chemogenomic dataset.	Bureau R et al.	—	2026	→
Pharmacovigilance-Based Identification and Mechanistic Exploration of Periodontitis-Related Drugs.	Huoshen W et al.	—	2026	→
Plasma proteome mediates the associations between air pollution exposure and disease risk.	Li W et al.	—	2026	→
Precision screening identifies mitoxantrone as a multitarget inhibitor in ageing-associated cancers with extensive computational validation and doxorubicin comparison.	Al-Qahtani MH et al.	—	2026	→
Predicting drug responses of unseen cell types through transfer learning with foundation models.	Wang Y et al.	—	2026	→
Prediction of Intravenous Pharmacokinetic Parameters across Multiple Species by a Multifidelity Deep Learning Framework.	Fang J et al.	—	2026	→
Protective effect of Nootkatone against hippocampal injury in diabetes mellitus with depression via PI3K/AKT pathway: Network pharmacology, molecular docking and experimental validation.	Ma Y et al.	—	2026	→
Protein-DNA interactions in disease and drug discovery.	Mishra R et al.	—	2026	→
Proteomics of In Vivo models of ischemic stroke: A systematic review with a systems biological perspective.	Gogoi A et al.	—	2026	→
ProVenTL: a transfer-learning framework for predicting peptide-protein interactions derived from snake venom for cancer therapeutics.	Adhiva J et al.	—	2026	→
Pyrazole in drug development: a medicinal-chemistry based analysis of USFDA-approved drugs in last decade.	Bansal N et al.	—	2026	→
Repurposing drugs for the prevention of vascular dementia using evidence from drug target Mendelian randomization.	Taylor-Bateman V et al.	—	2026	→
Rhein attenuates oxidative stress-induced injury in human ovarian granulosa cells by inhibiting the NF-κB-TNF-α/IL-6/PTGS2 inflammatory axis.	Li Y et al.	—	2026	→
Safetyome and specialized panels for over 3,000 phenotypes: a systematic and translational approach using human genetics and pharmacology.	Liu X et al.	—	2026	→
Sanqi Qushi formula alleviates podocyte damage in passive Heymann Nephritis rats by inhibiting GPX4 deficiency-mediated ferroptosis via the JNK/FoxO1 signaling pathway.	Li H et al.	—	2026	→
scCT-DB, an omnibus for cancer patient-derived paired pre- and post-treatment single-cell transcriptomes to reveal drug perturbation and drug resistance mechanisms.	Ma S et al.	—	2026	→
Single cell atlas of the comorbidity mechanism between chronic obstructive pulmonary disease and lung adenocarcinoma: a study of multi-omics combined analysis.	Li M et al.	—	2026	→
Spatial2GWAS: a database for linking spatial transcriptomic regions with GWAS traits.	Hu X et al.	—	2026	→
SPHN Connector - a scalable pipeline for generating validated knowledge graphs from federated and semantically enriched health data.	Touré V et al.	—	2026	→
Structure-based drug repurposing reveals ponatinib and lapatinib as stable inhibitors of Aurora kinase B: Mechanistic insights from high-resolution molecular dynamics and free-energy analyses.	Hasan GM et al.	—	2026	→
SynerDTI: a synergistic deep learning framework for drug-target interaction prediction via global feature coordinated attention mechanism.	Liao Y et al.	—	2026	→
Systemic anti-cancer therapy associated with the occurrence of peripheral neurotoxicity and, specifically, peripheral neuropathy.	Higgins C et al.	—	2026	→
System level network data and models attack cancer drug resistance.	Kerestély M et al.	—	2026	→
Targeted inhibition of FBXL2 confers susceptibility of HER2-negative breast cancer to trastuzumab deruxtecan.	Xu J et al.	—	2026	→
Temporal evolution of digital health communication in Rheumatoid Arthritis: A longitudinal NLP analysis of reddit discussions (2018-2024).	Patel N et al.	—	2026	→
The Evolving Landscape of Amyloid Research.	Bonilauri B	—	2026	→
Therapeutic rewiring of ceRNA networks: a computational pipeline for drug repurposing in acute kidney injury via circRNA-miRNA-mRNA axis disruption.	Wang M et al.	—	2026	→
Therapeutic target database 2026: facilitating targeted therapies and precision medicine.	Zhang Y et al.	—	2026	→
theRNA: a curated knowledgebase of functional RNA therapeutics spanning diverse modalities and disease applications.	Zhou Y et al.	—	2026	→
TidyMass2: advancing LC-MS untargeted metabolomics through metabolite origin inference and metabolic feature-based functional module analysis.	Wang X et al.	—	2026	→
TK-DDI: Accurate and efficient drug-drug interaction prediction via token encoding.	Cheng Y et al.	—	2026	→
TPDdb: the comprehensive database of targeted protein degrader.	Qin X et al.	—	2026	→
Transposition of the Complementary Developing Solvent Technique to Flash Chromatography: A Structured Step-Based Fractionation Strategy for Complex Plant Extracts.	Fauquet J et al.	—	2026	→
TriDTI: tri-modal representation learning with cross-modal alignment for drug-target interaction prediction.	Yun GH et al.	—	2026	→
Unrevealing possible mechanism of Riluzole, Salsalate and Nimodipine in Alzheimer's disease: multi-target network pharmacological perspective.	Roy KK et al.	—	2026	→
Unveiling the molecular dynamics of a nitrile-containing 5-lipoxygenase-activating protein antagonist in primary macrophages through Raman spectroscopy.	Schultz C et al.	—	2026	→
Vitamin B12 promotes cefiderocol resistance and small-colony variants in carbapenem-resistant <i>Acinetobacter baumannii</i>.	Mezcord V et al.	—	2026	→
Why are there no clinically-approved drugs targeting disordered proteins?	Löhr T et al.	—	2026	→
Wumei Wan ameliorates ulcerative colitis in rats by modulating the inflammation-pyroptosis-intestinal stem cell axis.	Zhang Y et al.	—	2026	→
Yangxue Qingnao Wan ameliorates cognitive impairment in scopolamine-induced AD mice via modulating neuropeptide signaling pathways and suppressing neuroinflammation.	Zhang X et al.	—	2026	→
3D-EDiffMG: 3D equivariant diffusion-driven molecular generation to accelerate drug discovery.	Xu C et al.	—	2025	→
A comparative analysis of Marburg virus-infected bat and human models from public high-throughput sequencing data.	Xuan DTM et al.	—	2025	→
A comparison of the essential medicines lists of the U.S. Department of Health and Human Services, the U.S. Department of Defense, the U.S. Food and Drug Administration, and the World Health Organization.	Janvrin ML et al.	—	2025	→
A comprehensive antigen-antibody complex database unlocking insights into interaction interface.	Zhou Y et al.	—	2025	→
A Comprehensive Overview of Antimicrobial Peptides: Broad-Spectrum Activity, Computational Approaches, and Applications.	Marciano CL et al.	—	2025	→
Active Constituent of HQS in T2DM Intervention: Efficacy and Mechanistic Insights.	Chen Y et al.	—	2025	→
Active learning framework leveraging transcriptomics identifies modulators of disease phenotypes.	DeMeo B et al.	—	2025	→
Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces.	Kozyrev V et al.	—	2025	→
Adaptive Multi-Kernel Graph Neural Network for Drug-Drug Interaction Prediction.	Zhao L et al.	—	2025	→
A data-driven journey using results from target-based drug discovery for target deconvolution in phenotypic screening.	Takács G et al.	—	2025	→
A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles.	Wittmann L et al.	—	2025	→
ADME-drug-likeness: enriching molecular foundation models via pharmacokinetics-guided multi-task learning for drug-likeness prediction.	Bang D et al.	—	2025	→
Administration of statins is correlated with favourable prognosis in lung cancer patients receiving immune checkpoint inhibitors.	Yang J et al.	—	2025	→
A Domain Adaptive Interpretable Substructure-Aware Graph Attention Network for Drug-Drug Interaction Prediction.	Zhang Q et al.	—	2025	→
A Drug Similarity-Based Bayesian Method for Early Adverse Drug Event Detection.	Shi Y et al.	—	2025	→
Advances and challenges in drug repurposing in precision therapeutics of colorectal cancer.	Yu XN et al.	—	2025	→
Advances and Challenges in Machine Learning for RNA-Small Molecule Interaction Modeling: Review.	Sun T et al.	—	2025	→
Advances in small molecule representations and AI-driven drug research: bridging the gap between theory and application.	Liu J et al.	—	2025	→
Advancing Green Chemistry in Antiviral Therapeutics: A Comprehensive Review.	Archana K et al.	—	2025	→
A gain-of-function mutation in ATP6V0A4 drives primary distal renal tubular alkalosis with enhanced V-ATPase activity.	Peng SQ et al.	—	2025	→
A Hybrid Ensemble End-to-End Neural Network for Accurate Protein-Protein Interactions Prediction.	Yang J et al.	—	2025	→
AI-driven discovery of antiretroviral drug bictegravir and etravirine as inhibitors against monkeypox and related poxviruses.	Wang Y et al.	—	2025	→
AI-Powered Drug Classification and Indication Mapping for Pharmacoepidemiologic Studies: Prompt Development and Validation.	Ogorek B et al.	—	2025	→
Alpha-lipoic acid ameliorates nab-paclitaxel-induced peripheral neuropathy by inhibiting IL-17 signaling pathway.	Sun H et al.	—	2025	→
A Multi-Modal Graph Neural Network Framework for Parkinson's Disease Therapeutic Discovery.	Akgüller Ö et al.	—	2025	→
A multimodule graph-based neural network for accurate drug-target interaction prediction via genomic, proteomic, and structural data fusion.	Maryam et al.	—	2025	→
A multinational cross-sectional study on knowledge, attitudes, and practices towards magnesium supplements.	Abutaima R et al.	—	2025	→
A Network-Based Approach Exploiting Transcriptomics and Interactomics Data for Predicting Drug Repurposing Solutions Across Human Cancers.	Galimi A et al.	—	2025	→
A Network-Driven Framework for Drug Response Precision Prediction of Acute Myeloid Leukemia.	Wang Y et al.	—	2025	→
An evaluation of pharmaceutical clinical trials from Saudi Arabia registered on Clinicaltrials.gov: A cross-sectional study.	Aljawadi MH et al.	—	2025	→
An evaluation of Roluperidone as a promising repurposing candidate for Alzheimer's Disease: A Computational Investigation.	Tanjin R et al.	—	2025	→
A novel deep sequential learning architecture for drug drug interaction prediction using DDINet.	Halder A et al.	—	2025	→
A novel pairwise sequence alignment algorithm for similarity search in massive datasets.	Masoudi-Sobhanzadeh Y et al.	—	2025	→
A novel stemness-related lncRNA signature predicts prognosis, immune infiltration and drug sensitivity of clear cell renal cell carcinoma.	Liu J et al.	—	2025	→
Anthelmintic evaluation of triterpenes derived from conifers (family Pinaceae) on the digenean parasite Fasciola hepatica.	Chakroborty A et al.	—	2025	→
Anti-EBV: Artificial intelligence driven predictive modeling for repurposing drugs as potential antivirals against Epstein-Barr virus.	Vaidya H et al.	—	2025	→
Anti-fatigue mechanism of Jiu Zhi Huang Qi: An integrated approach combining UHPLC-QE-MS, bioinformatics analyses, and experimental validation.	Miao Y et al.	—	2025	→
Anti-inflammatory effects of resveratrol in treating interstitial cystitis/bladder pain syndrome: a multi-faceted approach integrating network pharmacology, molecular docking, and experimental validation.	Li W et al.	—	2025	→
Anti-inflammatory mechanism of total flavonoids from <i>Polygala fallax</i> Hemsl. based on network pharmacology, molecular docking, and experimental validation.	Liao C et al.	—	2025	→
Anti-Inflammatory Modified Fuzi Decoction Antagonizes Synovial TNF-α/TRAF2/NF-κB Signaling to Remedy Osteoarthritis.	Wang Y et al.	—	2025	→
Antimicrobial and Antibiofilm Activities of Some Antioxidant 3,4-Dihydroxyphenyl-Thiazole-Coumarin Hybrid Compounds: In Silico and In Vitro Evaluation.	Ungureanu D et al.	—	2025	→
Anti-Psoriatic Pharmacodynamic Material Basis of Dictamni Cortex Based on Transdermal Constituents Group.	Wang Z et al.	—	2025	→
AntiviralDB: an expert-curated database of antiviral agents against human infectious diseases.	Huang J et al.	—	2025	→
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions.	Viesi E et al.	—	2025	→
A Physiologically Based Pharmacokinetic Model of an Oral Tyrosine Kinase 2 Inhibitor Deucravacitinib in Healthy Adults.	Chen X et al.	—	2025	→
Application of Proteomics in the Study of Toxicology and Toxic Markers of Traditional Chinese Medicines.	Yadi Y et al.	—	2025	→
Applications of Artificial Intelligence in Drug Repurposing.	Wan Z et al.	—	2025	→
Approaching drug release performance from mesoporous silica formulations by modeling of chemical potentials.	Niederquell A et al.	—	2025	→
A pragmatic workflow for human relevance assessment of toxicological pathways and associated new approach methodologies.	Veltman CHJ et al.	—	2025	→
A quantitative analysis of ligand binding at the protein-lipid bilayer interface.	Barkdull AP et al.	—	2025	→
ArcDFI: Attention regularization guided by CYP450 interactions for predicting drug-food interactions.	Gim M et al.	—	2025	→
A reverse network pharmacology and bioinformatics-based approach to exploring medication patterns for polycystic ovary syndrome-related infertility.	Wang Y et al.	—	2025	→
Artificial Clinic Intelligence (ACI): A Generative AI-Powered Modeling Platform to Optimize Patient Cohort Enrichment and Clinical Trial Optimization.	Ung CY et al.	—	2025	→
Artificial Intelligence-Driven Drug Toxicity Prediction: Advances, Challenges, and Future Directions.	Zhang R et al.	—	2025	→
Artificial intelligence-driven microRNA signature for early detection of gastric cancer: discovery and clinical functional exploration.	Lu J et al.	—	2025	→
Artificial intelligence revolution in drug discovery: A paradigm shift in pharmaceutical innovation.	Jarallah SJ et al.	—	2025	→
A scalable reinforcement learning approach for screening large peptide libraries for bioactive peptide discovery.	Pandey M et al.	—	2025	→
A scoping review about smoking, smoking cessation and their effects on anti-tuberculosis agents: insights into drug metabolisms, safety, and effectiveness.	Bellanca CM et al.	—	2025	→
ASpdb: an integrative knowledgebase of human protein isoforms from experimental and AI-predicted structures.	Yang Y et al.	—	2025	→
Assessment of drug permeability using a small airway microphysiological system.	Geiger RM et al.	—	2025	→
Assessment of drug-related migraine in a real-world large-scale database.	Wu F et al.	—	2025	→
Association of antipsychotic drug target genes and risk of lung cancer: a Mendelian randomization study.	Xiang J et al.	—	2025	→
A survey on deep learning for drug-target binding prediction: models, benchmarks, evaluation, and case studies.	Debnath K et al.	—	2025	→
A systematic analysis of the contribution of genetics to multimorbidity and comparisons with primary care data.	Murrin O et al.	—	2025	→
A Systematic Review of Drug-Related InteractionsUtilizing Deep Learning and LLMs for Prediction and Mitigation.	Behrooznia S et al.	—	2025	→
Atlas of the plasma proteome in health and disease in 53,026 adults.	Deng YT et al.	—	2025	→
Auxiliary Discrminator Sequence Generative Adversarial Networks for Few Sample Molecule Generation.	Tang H et al.	—	2025	→
Barlow Twins deep neural network for advanced 1D drug-target interaction prediction.	Schuh MG et al.	—	2025	→
Benchtop NMR urine metabolomics for diagnosing pulmonary tuberculosis.	Comella-Del-Barrio P et al.	—	2025	→
Benzimidazole-based hybrids as inhibitors of EGFR/VEGFR-2 and their combinations with other enzymes: design, synthesis, and activity.	Mavrova A et al.	—	2025	→
Beta-Ecdysone protects osteocytes from excess glucocorticoids via Akt1-mediated regulation of Connexin43.	Xie A et al.	—	2025	→
BiMA-DTI: a bidirectional Mamba-Attention hybrid framework for enhanced drug-target interaction prediction.	Shui Y et al.	—	2025	→
Bimodality in E. coli gene expression: Sources and robustness to genome-wide stresses.	Baptista ISC et al.	—	2025	→
Biocompatibility and Effectiveness of Amphotericin B-Loaded Metal-Organic Structures (AmB-ZIF-8) as Dermal Drug Transporters in Experimental Cutaneous Leishmaniasis.	Carreño H et al.	—	2025	→
BioFusionDTI: Assimilating Graph and Sequence Modalities for Generalizable Drug-Target Interaction Prediction.	Chen Q et al.	—	2025	→
Bioinformatics and Omics-based Perspectives on Breast Cancer: Advancing Target Gene Identification for the Development of Anticancer Agents.	Irmasari I et al.	—	2025	→
BioMedKG: multimodal contrastive representation learning in augmented BioMedical knowledge graphs.	Dang T et al.	—	2025	→
Biomolecular Interaction Prediction: The Era of AI.	Wang H et al.	—	2025	→
BioRels' data infrastructure: a scientific schema and exchange standard to transform and enhance biological data sciences.	Wang J et al.	—	2025	→
BioWalk-MDA: a novel approach for large-scale predicting metabolite-drug associations based on multi layered biomedical knowledge graphs.	Wu X et al.	—	2025	→
BitterDB: 2024 update on bitter ligands and taste receptors.	Ziaikin E et al.	—	2025	→
Blood plasma proteome-wide association study implicates novel proteins in the pathogenesis of multiple cardiovascular diseases.	Wang JH et al.	—	2025	→
Boosting Drug-Disease Association Prediction for Drug Repositioning via Dual-Feature Extraction and Cross-Dual-Domain Decoding.	Zhu E et al.	—	2025	→
Box of Lessons: An Open Educational Resource for Exploring Biomolecular Structure and Function.	Pettit AS et al.	—	2025	→
Breaking the bottleneck of asthma treatment: the future of omni-targeted therapy.	Li K et al.	—	2025	→
Building a unified model for drug synergy analysis powered by large language models.	Liu T et al.	—	2025	→
Calbindin 2 as a Novel Biomarker and Therapeutic Target for Abdominal Aortic Aneurysm: Integrative Analysis of Human Proteomes and Genetics.	Bao Y et al.	—	2025	→
Cangrelor and AVN-944 as repurposable candidate drugs for hMPV: analysis entailed by AI-driven in silico approach.	Thaikkad A et al.	—	2025	→
Carbapenem-Resistant <i>Acinetobacter baumannii:</i> Virulence Factors, Molecular Epidemiology, and Latest Updates in Treatment Options.	Karampatakis T et al.	—	2025	→
Carbene reactive metabolite explains the hepatotoxicity of the hot flashes drug fezolinetant: A DFT investigation.	Nuthi A et al.	—	2025	→
Cell-type-directed network-correcting combination therapy for Alzheimer's disease.	Li Y et al.	—	2025	→
Cell-type specific single-cell signatures reveal nephrotoxic drug effects.	Kuchi A et al.	—	2025	→
CGPDTA: An Explainable Transfer Learning-Based Predictor With Molecule Substructure Graph for Drug-Target Binding Affinity.	Fan Q et al.	—	2025	→
ChronobioticsDB: The Database of Drugs and Compounds Modulating Circadian Rhythms.	Solovev IA et al.	—	2025	→
Chronopharmacokinetics of the antidepressant paroxetine: An in vitro and in vivo approach.	Silva S et al.	—	2025	→
Circulating mediators linking cardiometabolic diseases to HFpEF: a mediation Mendelian randomization analysis.	Lin M et al.	—	2025	→
Circulating proteins associated with histological subtypes of lung cancer from genetic and population-based perspectives.	Lyu Z et al.	—	2025	→
CirRFKB: A knowledgebase of circadian-related risk factors for cancer pathogenesis and personalized medicine.	Wang J et al.	—	2025	→
Clinical predictors and concomitant antiseizure medications effects on seizure control in relation to plasma cenobamate concentration: a multicenter retrospective study.	Operto FF et al.	—	2025	→
Combination of hydralazine and all-trans retinoic acid targeting breast cancer cells.	Yahyapour A et al.	—	2025	→
Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data.	Foil DH et al.	—	2025	→
Comparison of popular enrichment methods for untargeted in vitro metabolomics.	Schermer Y et al.	—	2025	→
Comprehensive evaluation of pure and hybrid collaborative filtering in drug repurposing.	Réda C et al.	—	2025	→
Comprehensive Studies on the Regulation of Type 2 Diabetes by Cucurbitane-Type Triterpenoids in <i>Momordica charantia</i> L.: Insights from Network Pharmacology and Molecular Docking and Dynamics.	Niu Y et al.	—	2025	→
Computational analysis of the gut microbiota-mediated drug metabolism.	Chum S et al.	—	2025	→
Computational decoding of cell-cycle phase effects on cancer hallmarks across breast cancer subtypes.	Castresana-Aguirre M et al.	—	2025	→
Computational Drug Repositioning in Cardiorenal Disease: Opportunities, Challenges, and Approaches.	Perco P et al.	—	2025	→
Computational drug repurposing: approaches, evaluation of in silico resources and case studies.	Tanoli Z et al.	—	2025	→
Computational drug repurposing reveals Alectinib as a potential lead targeting Cathepsin S for therapeutic developments against cancer and chronic pain.	Alrouji M et al.	—	2025	→
Computational Drug Repurposing Screening Targeting Profibrotic Cytokine in Acute Respiratory Distress Syndrome.	Mao Y et al.	—	2025	→
Computational network analysis of two popular skin cancers provides insights into the molecular mechanisms and reveals common therapeutic targets.	Mahmud MS et al.	—	2025	→
Computational screening of repurposed drugs targeting lactoferrin for neurodegenerative diseases.	Alrouji M et al.	—	2025	→
Computational Search for Inhibitors of SOD1 Mutant Infectivity as Potential Therapeutics for ALS Disease.	Carnaroli M et al.	—	2025	→
Computational toxicology in drug discovery: applications of artificial intelligence in ADMET and toxicity prediction.	Zhang J et al.	—	2025	→
Computer-Aided Design and Pharmacophore-Based Screening of a Diverse Combinatorial Library of Phytoselective Aryloxyacetic Acid Derivatives as HPPD Inhibitors.	Nanan LF et al.	—	2025	→
Concomitant use of medical cannabis and drugs associated with risks of interaction in older patients: a longitudinal cohort study.	Bérété ZC et al.	—	2025	→
Condensation of fluconazole and zinc undecylanate particles using low-pressure RF plasma: a novel drug combination approach.	Bilici N et al.	—	2025	→
Conducting the Molecular Symphony: Network-Based Approaches to Substance Use Disorders.	Warden AS et al.	—	2025	→
Construction of human pluripotent stem cell-derived testicular organoids and their use as humanized testis models for evaluating the effects of semaglutide.	Huang R et al.	—	2025	→
Core genome analysis reveals novel drug and vaccine targets in multidrug-resistant Citrobacter koseri.	Ashraf Z et al.	—	2025	→
CORUM in 2024: protein complexes as drug targets.	Steinkamp R et al.	—	2025	→
CoupleMDA: Metapath-Induced Structural-Semantic Coupling Network for miRNA-Disease Association Prediction.	Li Z et al.	—	2025	→
CovalentInDB 2.0: an updated comprehensive database for structure-based and ligand-based covalent inhibitor design and screening.	Du H et al.	—	2025	→
Cross-population GWAS and proteomics improve risk prediction and reveal mechanisms in atrial fibrillation.	Yuan S et al.	—	2025	→
Cryo-EM structure of the human monocarboxylate transporter 10.	Bågenholm V et al.	—	2025	→
Curating and Visualizing the Analytical Methods and the Open Spectral Database's Chemical Functional Use Taxonomy.	Carr ET et al.	—	2025	→
CXCL12 links bladder cancer and diabetes as a potential biomarker.	Ma M et al.	—	2025	→
CYP2D6 genetic polymorphisms impact on tamsulosin efficacy and safety in patients with benign prostatic hyperplasia.	Abdullaev S et al.	—	2025	→
Cysteine pattern barcoding-based dataset filtration enhances the machine learning-assisted interpretation of Conus venom peptide therapeutics.	Bibi R et al.	—	2025	→
Data-driven strategies for drug repurposing: insights, recommendations, and case studies.	Savander S et al.	—	2025	→
DDI-CYP: Metabolism ensemble models for drug-drug interaction predictions.	Wong JT et al.	—	2025	→
DDInter 2.0: an enhanced drug interaction resource with expanded data coverage, new interaction types, and improved user interface.	Tian Y et al.	—	2025	→
Deciphering cancer therapy resistance via patient-level single-cell transcriptomics with CellResDB.	Liu T et al.	—	2025	→
Deciphering the causal relationships between plasma metabolites, peripheral cells, inflammatory factors and DLBCL for discovering novel therapeutic targets.	Xu M et al.	—	2025	→
Decoding herbal combination models through systematic strategies: insights from target information and traditional Chinese medicine clinical theory.	Wang M et al.	—	2025	→
DeepADR: multimodal prediction of adverse drug reaction frequency by integrating early-stage drug discovery information via Kolmogorov-Arnold networks.	Wan J et al.	—	2025	→
DeepHeteroCDA: circRNA-drug sensitivity associations prediction via multi-scale heterogeneous network and graph attention mechanism.	Huang Z et al.	—	2025	→
Deep-Learning-Based Integration of Sequence and Structure Information for Efficiently Predicting miRNA-Drug Associations.	Sheng N et al.	—	2025	→
Deep learning methods for proteome-scale interaction prediction.	Yoon MS et al.	—	2025	→
DeepMetab: a comprehensive and mechanistically informed graph learning framework for end-to-end drug metabolism prediction.	Zhou Y et al.	—	2025	→
Developing muscarinic receptor M1 classification models utilizing transfer learning and generative AI techniques.	Dey S et al.	—	2025	→
Developing Pharmaceutically Relevant Pd-Catalyzed C-N Coupling Reactivity Models Leveraging High-Throughput Experimentation.	Ha SK et al.	—	2025	→
Developmental toxicity: artificial intelligence-powered assessments.	Wang T et al.	—	2025	→
Development and Validation of HPLC-DAD/FLD Methods for the Determination of Vitamins B<sub>1</sub>, B<sub>2</sub>, and B<sub>6</sub> in Pharmaceutical Gummies and Gastrointestinal Fluids-In Vitro Digestion Studies in Different Nutritional Habits.	Kamaris G et al.	—	2025	→
Development of QSAR Models and Web Applications for Predicting hDHFR Inhibitor Bioactivity Using Machine Learning.	Maattallaoui I et al.	—	2025	→
Development of synthetic chloride transporters using high-throughput screening and machine learning.	Chowdhury SM et al.	—	2025	→
DiaNat-DB-v2: A Molecular Database of Antidiabetic Compounds from Medicinal Plants and Functional Foods.	De Jesús-Reyes N et al.	—	2025	→
Diarylamidine activation of a brachiopod DEG/ENaC/ASIC channel.	Martí-Solans J et al.	—	2025	→
Dissecting immune cell-specific genetics in migraine: a multi-omics framework for target discovery and therapeutic prioritization.	Hong Y et al.	—	2025	→
Dissecting Melanoma Ecosystem Heterogeneity from Molecular Characteristics to Genetic Variation at Single-Cell Resolution.	Hu C et al.	—	2025	→
Diversity-oriented photobiocatalytic synthesis via stereoselective three-component radical coupling.	Zhang C et al.	—	2025	→
DMGAT: predicting ncRNA-drug resistance associations based on diffusion map and heterogeneous graph attention network.	Liu T et al.	—	2025	→
DMTSF-mediated electrophilic cyclization for the synthesis of 3-thiomethyl-substituted benzo[<i>b</i>]furan derivatives.	McGurk DT et al.	—	2025	→
DNA Methylation Signatures of Cardiovascular Health Provide Insights Into Diseases.	Carbonneau M et al.	—	2025	→
DO-GMA: An End-to-End Drug-Target Interaction Identification Framework with a Depthwise Overparameterized Convolutional Network and the Gated Multihead Attention Mechanism.	Peng L et al.	—	2025	→
Draft genome sequences of four lactic acid bacteria from fermented chicken meat unveil biosynthetic gene clusters for antimicrobial compounds.	Alam M et al.	—	2025	→
Draw+: network-based computational drug repositioning with attention walking and noise filtering.	Park JH et al.	—	2025	→
DRExplainer: Quantifiable interpretability in drug response prediction with directed graph convolutional network.	Shi H et al.	—	2025	→
DRLiPS: a novel method for prediction of druggable RNA-small molecule binding pockets using machine learning.	Krishnan SR et al.	—	2025	→
Drug and Clinical Candidate Drug Data in ChEMBL.	Hunter FMI et al.	—	2025	→
Drug Combination Recommendation Model for Systemic Lupus Erythematosus and Antiphospholipid Syndrome.	Wang L et al.	—	2025	→
Drug delivery system based on an antibacterial layer-by-layer coating on urinary catheters: an experimental and simulation approach.	Pulido R et al.	—	2025	→
DrugDomain 2.0: Comprehensive database of protein domains-ligands/drugs interactions across the whole Protein Data Bank.	Medvedev KE et al.	—	2025	→
druglikeFilter 1.0: An AI powered filter for collectively measuring the drug-likeness of compounds.	Mou M et al.	—	2025	→
DruGNNosis-MoA: Elucidating Drug Mechanisms as Etiological or Palliative With Graph Neural Networks Employing a Large Language Model.	Brettler L et al.	—	2025	→
DrugPipe: Generative artificial intelligence-assisted virtual screening pipeline for generalizable and efficient drug repurposing.	Pham P et al.	—	2025	→
DrugProtAI: A machine learning-driven approach for predicting protein druggability through feature engineering and robust partition-based ensemble methods.	Halder A et al.	—	2025	→
Drug Repurposing as an Effective Drug Discovery Strategy: A Critical Review.	Al Khzem AH et al.	—	2025	→
Drug repurposing candidates for amyotrophic lateral sclerosis using common and rare genetic variants.	Gerring ZF et al.	—	2025	→
Drug screening targeting TREM2-TYROBP transmembrane binding.	Cobas-Carreño M et al.	—	2025	→
DTA-GTOmega: Enhancing Drug-Target Binding Affinity Prediction with Graph Transformers Using OmegaFold Protein Structures.	Quan L et al.	—	2025	→
DTGHAT: multi-molecule heterogeneous graph transformer based on multi-molecule graph for drug-target identification.	Jiang X et al.	—	2025	→
DTI-BGCGCN: A novel bipartite graph-based cluster graph convolutional network for drug-target interaction prediction in modern and traditional chinese medicine.	Wang H et al.	—	2025	→
DTI-RME: a robust and multi-kernel ensemble approach for drug-target interaction prediction.	Qian Y et al.	—	2025	→
Dual functional chitosan-coated spanlastics for topical delivery of ceftazidime in the treatment of bacterial burn wound infections.	Adil AK et al.	—	2025	→
ECBD: European chemical biology database.	Škuta C et al.	—	2025	→
Emerging RNA-centric technologies to probe RNA-protein interactions: importance in decoding the life cycle of positive sense single strand RNA viruses and antiviral discovery.	Ghosh S et al.	—	2025	→
EMitool: Explainable Multi-Omics Integration for Disease Subtyping.	Xu Y et al.	—	2025	→
Enhancing drug-target interaction prediction with graph representation learning and knowledge-based regularization.	Yao Q et al.	—	2025	→
Enhancing Local Functional Structure Features to Improve Drug-Target Interaction Prediction.	Feng B et al.	—	2025	→
Enhancing multi-task in vivo toxicity prediction via integrated knowledge transfer of chemical knowledge and in vitro toxicity information.	Park M et al.	—	2025	→
ESR1 Variants and Subcontinental Genomic Ancestry: Insights from the 1000 Genomes Project and Native American Populations.	Scudeler MM et al.	—	2025	→
Evaluating wastewater surveillance for estimating pharmaceutical use.	Osena G et al.	—	2025	→
Evaluation of Amlodipine and Imipramine Efficacy to Treat <i>Galleria mellonella</i> Infection by Biofilm-Producing and Antimicrobial-Resistant <i>Staphylococcus aureus</i>.	Andrade M et al.	—	2025	→
Evaluation of Nanoparticle-Based Plasma Enrichment on Individuals with Primary and Metastatic Pancreatic Cancer.	Ang CS et al.	—	2025	→
Evaluation of Solubility-Limited Absorption as a Surrogate to Predicting Positive Food Effect of BCS II/IV Drugs.	Rodriguez-Fernandez K et al.	—	2025	→
Evaluation of the antibacterial efficacy of combinations of Garcinia mangostana, Curcuma comosa, and Acanthus ebracteatus for acne vulgaris treatment: in Silico and in vitro validation.	Eawsakul K et al.	—	2025	→
Evolving Trends and Drug Class Dynamics in Drug-Induced Myocarditis: A 2-Decade Comparative Analysis of Pharmacovigilance Data.	Si L et al.	—	2025	→
Exome-wide association study of bleeding events in patients receiving direct oral anticoagulants.	Sychev DA et al.	—	2025	→
Explainable Analysis for New Psychoactive Substance Identification with Chemical Insights.	Liu P et al.	—	2025	→
Exploiting PubChem and other public databases for virtual screening in 2025: what are the latest trends?	Marbán-González A et al.	—	2025	→
Exploring artificial intelligence approaches for predicting synergistic effects of active compounds in traditional Chinese medicine based on molecular compatibility theory.	Wang Y et al.	—	2025	→
Exploring Domestic Discharge Patterns in Wastewater through LC-HRMS Screening and Temporal Clustering.	Haalck I et al.	—	2025	→
Exploring drug repurposing for PAK2 inhibition: a systematic virtual screening of FDA-approved drugs against cancer.	Wahab S et al.	—	2025	→
Exploring skin adverse events and mechanisms of apalutamide using data mining algorithms and network pharmacology.	Chen Y et al.	—	2025	→
Exploring the anti-NSCLC mechanism of phillyrin targeting inhibition of the HSP90-AKT pathway.	Duan Q et al.	—	2025	→
Exploring the Impact of Bioactive Compounds Found in Extra Virgin Olive Oil on NRF2 Modulation in Alzheimer's Disease.	Bourdakou MM et al.	—	2025	→
Exploring the Impact of Microgravity on Gene Expression: Dysregulated Pathways and Candidate Repurposed Drugs.	Galčenko K et al.	—	2025	→
Exploring the macrocyclic chemical space for heuristic drug design with deep learning models.	Hu F et al.	—	2025	→
Exploring the mechanism of action of Phyllanthus emblica in the treatment of epilepsy based on network pharmacology and molecular docking.	Xiao L et al.	—	2025	→
Exploring the mechanism of Notopterygii rhizoma et radix in the treatment of psoriasis using a network Pharmacology approach and experimental validation.	Liu J et al.	—	2025	→
Exploring the potential mechanisms of Jinglinzi powder in treating hepatocellular carcinoma based on LC-MS, network pharmacology, molecular docking, and experimental validation.	Liu G et al.	—	2025	→
Exploring the relationship between atenolol use and depression: A network pharmacology approach using NHANES data.	Cao Y et al.	—	2025	→
Exploring USFDA-Approved Imidazole-Based Small Molecules in Drug Discovery: A Mini Perspective.	Gupta S et al.	—	2025	→
FACT: Feature Aggregation and Convolution with Transformers for predicting drug classification code.	Yun GH et al.	—	2025	→
FedKD-CPI: Combining the federated knowledge distillation technique to accomplish synergistic compound-protein interaction prediction.	Wang X et al.	—	2025	→
Flunarizine as a potential repurposed drug for the serotonin transporter inhibition: an integrated approach for therapeutic development against major depressive disorder.	Elasbali AM et al.	—	2025	→
Food safety analysis: network toxicology, molecular docking, machine learning and single-cell analysis to interpret sodium benzoate-induced renal injury from multiple perspectives.	Li J et al.	—	2025	→
FormulationMM: A universal computer-driven drug formulation platform.	Zhang Y et al.	—	2025	→
Foundation Models for Translational Cancer Biology.	Tsang KK et al.	—	2025	→
From matrix factorization to graph neural networks: Advances in computational drug repositioning.	Wang Y et al.	—	2025	→
From reactants to products: computational methods for biosynthetic pathway design.	Ding S et al.	—	2025	→
Fufang Shuanghua oral liquid alleviates influenza A virus-infected acute lung injury by restoring antiviral immunity partially via TNF-mediated IFN/NLRP3-inflammasome signaling.	Li W et al.	—	2025	→
General Anesthetics: Aspects of Chirality, Pharmacodynamics, and Pharmacokinetics.	Čižmáriková R et al.	—	2025	→
Genes related to neural tube defects and glioblastoma.	Cao R et al.	—	2025	→
Genetic association of lipid-lowering drug target genes with cholecystitis: A summary-data-based Mendelian randomization analysis.	Zhao K et al.	—	2025	→
Genetic associations of plasma proteins and breast cancer identify potential therapeutic drug candidates.	Quan L et al.	—	2025	→
Genetic evidence informs the direction of therapeutic modulation in drug development.	Chen R et al.	—	2025	→
Genetic Evidence Prioritizes Neurocognitive Decline as a Causal Driver of Sleep Disturbances: A Multi-Omics Analysis Identifying Causal Genes and Therapeutic Targets.	Du Y et al.	—	2025	→
Genetic Modulation of Silodosin Exposure and Efficacy: The Role of CYP3A4, CYP3A5, and UGT2B7 Polymorphisms in Benign Prostatic Hyperplasia Management.	Abdullaev SP et al.	—	2025	→
Genome sequences of three methicillin-resistant <i>Staphylococcus aureus</i> strains isolated from subclinical mastitic cows.	Rana EA et al.	—	2025	→
Genome-wide analyses identify 30 loci associated with obsessive-compulsive disorder.	Strom NI et al.	—	2025	→
Genome-wide analysis of heart failure yields insights into disease heterogeneity and enables prognostic prediction in the Japanese population.	Enzan N et al.	—	2025	→
Genome-wide association study of adolescent-onset depression	Grimes PZ et al.	—	2025	—
Genome-Wide Protein Interaction Analysis in Parasitic Gyrodactylus Flatworms-Fish Hosts System and Drug Target Identification.	Zhang D et al.	—	2025	→
Genomics-informed drug-repurposing strategy identifies two therapeutic targets for preventing liver disease associated with metabolic dysfunction.	Seagle HM et al.	—	2025	→
GLP-1 Analogues in the Neurobiology of Addiction: Translational Insights and Therapeutic Perspectives.	Marquez-Meneses JD et al.	—	2025	→
Glycoscience data content in the NCBI Glycans and PubChem.	Kim S et al.	—	2025	→
Glycyrrhizic acid: novel potential protein targets.	Ershov PV et al.	—	2025	→
GONNMDA: A Ordered Message Passing GNN Approach for miRNA-Disease Association Prediction.	Zeng S et al.	—	2025	→
GPCRdb in 2025: adding odorant receptors, data mapper, structure similarity search and models of physiological ligand complexes.	Herrera LPT et al.	—	2025	→
GPCR drug discovery: new agents, targets and indications.	Lorente JS et al.	—	2025	→
Graphene-cobalt hexacyanoferrate modified sensor doped with molecularly imprinted polymer for selective potentiometric determination of bupropion.	Moaaz EM et al.	—	2025	→
Graph Neural Networks in Modern AI-Aided Drug Discovery.	Zhang O et al.	—	2025	→
GS-DTI: a graph-structure-aware framework leveraging large language models for drug-target interaction prediction.	Yu Q et al.	—	2025	→
Harmonizing self-reported and free text medication data: a reproducible pipeline for gerontological research.	Singh RK et al.	—	2025	→
Harnessing AI-driven reverse docking in drug discovery: a comprehensive review of opportunities, challenges, and emerging trends.	Durojaye OA et al.	—	2025	→
Harnessing large language models for structured extraction of cytochrome P450-substance interactions from biomedical texts.	Alkarmouty M et al.	—	2025	→
Harnessing Quinone Derivatives from <i>Rubia cordifolia</i> for Topical Therapy: Unveiling Structure-Activity and Structure-Permeation Relationships to Suppress Psoriasiform Inflammation.	Lin CF et al.	—	2025	→
Harnessing subtractive genomics for drug target identification in Streptococcus agalactiae serotype v (atcc baa-611 / 2603 v/r) strain: An in-silico approach.	Chowdhury ARK et al.	—	2025	→
HCDT 2.0: A Highly Confident Drug-Target Database for Experimentally Validated Genes, RNAs, and Pathways.	Liu X et al.	—	2025	→
HCX3 Mitigates LPS-Induced Inflammatory Responses in Macrophages by Suppressing the Activation of the NF-κB Signaling Pathway.	Wu Q et al.	—	2025	→
HIG-Syn: a hypergraph and interaction-aware multigranularity network for predicting synergistic drug combinations.	Gu Y et al.	—	2025	→
Hollow microneedles as a flexible dosing control solution for transdermal drug delivery.	Kim J et al.	—	2025	→
How Do Microbial Metabolites Interact with Their Protein Targets?	Astigarraga M et al.	—	2025	→
Huoxin Pill Ameliorates Atrial Fibrillation by Modulating Autonomic Nervous Balance and Electrical Conduction Heterogeneity: Insights From Systems Pharmacology and Experimental Validation.	Huang M et al.	—	2025	→
Hyperbolic multi-channel hypergraph convolutional neural network based on multilayer hypergraph.	Bai L et al.	—	2025	→
Identification and analysis of pyroptosis-related key genes in heart failure.	Zhang J et al.	—	2025	→
Identification and targeting of regulators of SARS-CoV-2-host interactions in the airway epithelium.	Dirvin B et al.	—	2025	→
Identification of a new small Rho GTPase inhibitor effective in glioblastoma human cells.	Parise A et al.	—	2025	→
Identification of druggable targets in acute kidney injury by proteome- and transcriptome-wide Mendelian randomization and bioinformatics analysis.	Liu J et al.	—	2025	→
Identification of EPHB4 as a potential causal gene and therapeutic target for endometriosis using Mendelian randomization.	Ling S et al.	—	2025	→
Identification of high-affinity inhibitors for epoxide hydrolase 2 from repurposed drugs in Parkinson's disease therapeutics.	Shamsi A et al.	—	2025	→
Identification of Key Fatty Acid Metabolism-Related Genes in Alzheimer's Disease.	Yan B et al.	—	2025	→
Identification of Metabolism-Related Hub Genes in Heart Failure via Comprehensive Transcriptome Analysis.	Peng H et al.	—	2025	→
Identification of natural product-based drug combination (NPDC) using artificial intelligence.	Niu T et al.	—	2025	→
Identification of novel drug targets and small molecule discovery for MRSA infections.	Subramani NK et al.	—	2025	→
Identification of potentially effective drugs for metabolic dysfunction-associated steatotic liver disease against liver cirrhosis: In-silico drug repositioning-based retrospective cohort study.	Lee CW et al.	—	2025	→
Identification of potential PI3Kγ inhibitors among FDA approved drugs using integrated computational and quantum chemical approaches.	Nosratzehi A et al.	—	2025	→
Identification of Small-Molecule Modulators of FOXO3 Through Virtual Screening.	Nascimento F et al.	—	2025	→
Identification of therapeutic targets for psoriatic arthritis through proteomics.	Zhang F et al.	—	2025	→
Identifying drug targets and evaluating KLK3-targeted inhibitors for prostate cancer using in-silico and in-vitro approaches.	Zafar I et al.	—	2025	→
Identifying novel protein biomarkers with cross-psychiatric disorders effects and potential intervention targets: Evidence from proteomic-Mendelian randomization.	Zhang R et al.	—	2025	→
Identifying potential drug targets for sepsis-related adult respiratory distress syndrome through comprehensive genetic analysis and druggability assessment.	Weng J et al.	—	2025	→
Identifying therapeutic targets for allergic asthma through atopic dermatitis-associated genetic mechanisms.	Pu Y et al.	—	2025	→
i-DENV: development of QSAR based regression models for predicting inhibitors targeting non-structural (NS) proteins of dengue virus.	Gautam S et al.	—	2025	→
IgRENE: integrating gene regulatory networks and drug ontologies towards selected modification of target gene's expression.	Minadakis G et al.	—	2025	→
Image2Reg: Linking chromatin images to gene regulation using genetic and chemical perturbation screens.	Paysan D et al.	—	2025	→
IMF-DDI: Information Mapping and Fusion Framework for Drug-drug Interaction Prediction.	Li X et al.	—	2025	→
Impact of pneumatic tube transportation on the aggregation of monoclonal antibodies in clinical practice.	Cohrs M et al.	—	2025	→
Impact of Second-Generation PDE 5 Inhibitor, Avanafil, on Retinal Function: Studies From Ex Vivo ERG.	Saeid S et al.	—	2025	→
Impact of the loss of slc43a3 on 6-mercaptopurine absorption and tissue distribution in mice.	Sayler AL et al.	—	2025	→
Impact of Xenobiotic Detoxification Gene Polymorphisms on Steady-State Plasma Concentrations of Apixaban and the Development of Hemorrhagic Complications in Older Patients with Non-Valvular Atrial Fibrillation.	Kondrakhin AP et al.	—	2025	→
Implementation of an Online Drug-Drug Interaction Screener for the STRIVE Ensitrelvir Trial for COVID-19.	Havens JP et al.	—	2025	→
Implications of virtual screening for South African natural compounds against Plesiomonas shigelloides, a pathogen with zoonotic potential.	Wei CR et al.	—	2025	→
Improving the accuracy of prediction models for small datasets of Cytochrome P450 inhibition with deep learning.	Permadi EE et al.	—	2025	→
Innovative sensors with selectivity enhancement by molecularly imprinted polymers for the concurrent quantification of donepezil and memantine.	Moaaz EM et al.	—	2025	→
Insights into Caspase-6 Mutations and Neuropathology in Huntington's Disease and Psychiatric Disorders: A Structural Genomics and Drug Repurposing Approach.	Hakami MA et al.	—	2025	→
Insights, opportunities, and challenges provided by large cell atlases.	Hemberg M et al.	—	2025	→
In silico approaches unveil the mechanism of action of Eclipta prostrata against acute myeloid leukemia.	Islam KMT et al.	—	2025	→
In Silico Design and Analysis of Cyanobacterial Pseudo Natural Products.	Hernández-Mejías ÁD et al.	—	2025	→
In-Silico discovery of novel cephalosporin antibiotic conformers via ligand-based pharmacophore modelling and de novo molecular design.	Chowdhury R et al.	—	2025	→
In-silico exploring pathway and mechanism-based therapeutics for allergic rhinitis: Network pharmacology, molecular docking, ADMET, quantum chemistry and machine learning based QSAR approaches.	Islam KMT et al.	—	2025	→
In-silico inquest reveal the efficacy of <i>Usnea longissima</i> ach. (A tropical Lichen) against ovarian cancer.	Das S et al.	—	2025	→
In-silico, in-vitro, and proteomics analyses on repurposed drugs in targeting the small GTPase, Rho subfamily protein (Rho GTPase), and putative Rho GTPase-activating protein (RhoGAP) of Giardia lamblia.	Jasni N et al.	—	2025	→
In silico methods for drug-target interaction prediction.	Ru X et al.	—	2025	→
Integrated data-driven biotechnology research environments.	Moreddu R	—	2025	→
Integrated network pharmacology and experimental validation to investigate the therapeutic effects and mechanisms of SJZT on hypertensive nephropathy.	Chen B et al.	—	2025	→
Integrated pharmacoanalysis, bioinformatics analysis, and experimental validation to identify the ingredients and mechanisms of Xiao-Luo-Wan in uterine fibroids treatment.	Yu Y et al.	—	2025	→
Integrated Pharmacogenetic Signature for the Prediction of Prostatic Neoplasms in Men With Metabolic Disorders.	Pagoni M et al.	—	2025	→
Integrated screening for small molecules interfering with PKM2: a drug repurposing strategy against glioblastoma.	Costantini S et al.	—	2025	→
Integrated Virtual Screening Approach Identifies New CYP19A1 Inhibitors.	Liu S et al.	—	2025	→
Integrating artificial intelligence and physiologically based pharmacokinetic modeling to predict in vitro and in vivo fate of amorphous solid dispersions.	Zhu J et al.	—	2025	→
Integrating Multi-Omics Summary Data Identifies Candidate Molecular Mechanisms for Major Depression.	Nisbet L et al.	—	2025	→
Integrating network pharmacology and experimental validation to advance psoriasis treatment: Multi-target mechanistic elucidation of medicinal herbs and natural compounds.	Jo HG et al.	—	2025	→
Integrating network pharmacology and transcriptomics reveals that Bushen Huoxue recipe ameliorates ferroptosis and apoptosis in granulosa cells by regulating PI3K/Akt signaling pathway in premature ovarian insufficiency mice.	Huang Y et al.	—	2025	→
Integrating network pharmacology with molecular docking and dynamics to uncover therapeutic targets and signaling mechanisms of vitamin D3 in Parkinson's disease.	Wang C et al.	—	2025	→
Integration Approaches of UPLC-Q-Exactive Orbitrap-MS/MS, Network Pharmacology Molecular Docking, and Molecular Dynamics to Explore the Effective Constituents and Potential Mechanisms of <i>S. vaniniiporus vaninii</i> against Tumor.	Li WL et al.	—	2025	→
Integrative bioinformatics and machine learning identify key crosstalk genes and immune interactions in head and neck cancer and Hodgkin lymphoma.	Qin M et al.	—	2025	→
Integrative Data Science in Drug Safety Research: Experiences, Challenges, and Perspectives.	Sanz F	—	2025	→
Integrative genomic and single-cell framework identifies druggable targets for colorectal cancer precision therapy.	Hong Y et al.	—	2025	→
Integrative Graph-Based Framework for Predicting circRNA Drug Resistance Using Disease Contextualization and Deep Learning.	Wang Y et al.	—	2025	→
Integrative single-cell transcriptomic analysis reveals immunomodulatory hub genes and candidate compounds for HIV-associated chronic inflammation.	Hasan MI et al.	—	2025	→
Integrative snRNA-seq, molecular docking and dynamics simulations identifies Lasmiditan as drug candidate for Alzheimer's disease.	Nwadiugwu M et al.	—	2025	→
Interaction of azithromycin and methylprednisolone with ex-vivo extracorporeal membrane oxygenation circuits (ECMO).	Chevalier A et al.	—	2025	→
InterPAD is a database of drug-drug interaction between phytochemicals and anticancer drugs.	Zhang A et al.	—	2025	→
Intrahepatic levels of microbiome-derived hippurate associates with improved metabolic dysfunction-associated steatotic liver disease.	Deslande M et al.	—	2025	→
Investigation of the molecular mechanism of Xiaoluo Wan in thyroid-associated ophthalmopathy: network analysis and in vivo study.	Gu W et al.	—	2025	→
Investigation of the role of the LC3 conjugation system in autophagy for human reward system reactivity.	Treutlein J et al.	—	2025	→
iScore: A ML-Based Scoring Function for De Novo Drug Discovery.	Mahdizadeh SJ et al.	—	2025	→
Isotretinoin as a Multifunctional Anticancer Agent: Molecular Mechanisms, Pharmacological Insights and Therapeutic Potential.	Sarkar P et al.	—	2025	→
Joint embedding-classifier learning for interpretable collaborative filtering.	Réda C et al.	—	2025	→
Kansui-liquorice enhances the "water-expelling" effect of Gansui Banxia decoction in rats with malignant ascites by targeting the NPs/NPRs/cGMP/PKGⅡ pathway and T cell immunity.	Huo M et al.	—	2025	→
Keap1 Deletion Rescues Cell Death Associated With Gpx4 Loss in Hepatocytes During Acute Liver Injury.	Colyn L et al.	—	2025	→
Large Language Models as Tools for Molecular Toxicity Prediction: AI Insights into Cardiotoxicity.	Yang H et al.	—	2025	→
Large Model Era: Deep Learning in Osteoporosis Drug Discovery.	Xu J et al.	—	2025	→
Leveraging AI to explore structural contexts of post-translational modifications in drug binding.	Medvedev KE et al.	—	2025	→
Leveraging large language models to predict antibiotic resistance in Mycobacterium tuberculosis.	Testagrose C et al.	—	2025	→
Leveraging multimodal learning for enhanced drug-target interaction prediction.	Chen G et al.	—	2025	→
Liquid and gas-chromatography-mass spectrometry methods for exposome analysis.	Castro-Alves V et al.	—	2025	→
Liver cyst penetration of antibiotics at the target site of infection: a randomized pharmacokinetic trial.	Bernts LHP et al.	—	2025	→
LLMDTA: Improving Cold-Start Prediction in Drug-Target Affinity With Biological LLM.	Tang W et al.	—	2025	→
LncRNA-miRNA interaction prediction based on multi-source heterogeneous graph neural network and multi-level attention mechanism.	Li Z et al.	—	2025	→
Localization of Organelle Proteins Using Data-Independent Acquisition (DIA-LOP).	McCaskie K et al.	—	2025	→
<i>Cornus officinalis</i> Protects Against Steroid-Induced Osteonecrosis of the Femoral Head Through Inhibiting Inflammatory Responses and Apoptosis via Network Pharmacology and Experimental Validation.	Wang Y et al.	—	2025	→
<i>In silico</i> repurposing of FDA-approved drugs against MEK1: structural and dynamic insights into lung cancer therapeutics.	Khan MS et al.	—	2025	→
<i>In Silico</i> Screening and Molecular Dynamics Simulations of Small Molecules Targeting Peptidyl tRNA Hydrolase for Drug-Resistant Tuberculosis.	Kulandaisamy R et al.	—	2025	→
<i>Trigonella foenum-graecum</i> L. protects against renal function decline in a mouse model of type 2 diabetic nephropathy by modulating the PI3K-Akt-ERK signaling pathway.	Niu Y et al.	—	2025	→
Machine Learning-Enabled Drug-Induced Toxicity Prediction.	Bai C et al.	—	2025	→
Machine learning-enhanced discovery of a basement membrane-related gene signature in glioblastoma via single-cell and Spatial transcriptomics.	Liu Z et al.	—	2025	→
Machine Learning Modeling for ABC Transporter Efflux and Inhibition: Data Curation, Model Development, and New Compound Interaction Predictions.	Daood NJ et al.	—	2025	→
Machine learning prediction of pediatric adverse drug reactions using consensus-derived scarce data.	Tian Y et al.	—	2025	→
Maimendong decoction inhibits lung cancer metastasis by increasing the proportion and killing activity of NK cells.	Zhang Z et al.	—	2025	→
Managing Co-Occurring Disorders on Adolescent Inpatient Psychiatric Units.	Chang C et al.	—	2025	→
Mapping fatigue: discovering brain regions and genes linked to fatigue susceptibility.	Zhang Y et al.	—	2025	→
Mapping the immune-genetic architecture of aging: A single-cell causal framework for biomarker discovery and therapeutic targeting.	Hong Y et al.	—	2025	→
MDFGNN-SMMA: prediction of potential small molecule-miRNA associations based on multi-source data fusion and graph neural networks.	Li J et al.	—	2025	→
Mechanism by which CAP regulates the "cold-heat" balance in osteosarcoma model mice: an integrative study of metabolomics, transcriptomics, and network pharmacology.	Wang Z et al.	—	2025	→
Mechanism of nimodipine in treating neurodegenerative diseases: in silico target identification and molecular dynamic simulation.	Zheng S et al.	—	2025	→
Mechanisms of a Patented Chinese Herbal Medicine for Treating Hypothyroidism in <i>In Vitro</i> Fertilization-Embryo Transfer: A Combination of Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.	Liu C et al.	—	2025	→
Mechanisms of Bisphenol A exposure on oral squamous cell carcinoma: a multidimensional network analysis.	Huang J et al.	—	2025	→
Mechanistic investigation of methadone, tolfenamic acid, and cilnidipine in traumatic brain injury: a novel multi-target perspective outcome of network pharmacology.	Kumar M et al.	—	2025	→
Medicinal chemistry-based perspectives on thiophene and its derivatives: exploring structural insights to discover plausible druggable leads.	Thakur S et al.	—	2025	→
medicX-KG: a knowledge graph for pharmacists' drug information needs.	Farrugia L et al.	—	2025	→
Mendelian randomization of immune cell phenotypes to discover potential drug targets for B-cell malignancy.	Beer SA et al.	—	2025	→
Metabolic-stem cell crosstalk in PD: NK1 cells as key mediators from a bioinformatics perspective.	Zhao J et al.	—	2025	→
Metabolism-associated protein network constructing and host-directed anti-influenza drug repurposing.	Tang H et al.	—	2025	→
Metabolome informs about the chemical exposome and links to brain health.	Orešič M et al.	—	2025	→
Metabolomics insights into the causal associations between antihypertensive drugs and myocarditis.	Hu X et al.	—	2025	→
MetAP DB and Metal-FP: a database and fingerprint framework for advancing metal-based drug discovery.	López-López E et al.	—	2025	→
Metaproteomics in the One Health framework for unraveling microbial effectors in microbiomes.	Heyer R et al.	—	2025	→
MFGNN-DSA: A Model for Predicting Drug-Side Effect Associations via Multifeature Fusion and Graph Neural Networks.	Chen L et al.	—	2025	→
Micellar Liquid Chromatography Determination of Edoxaban in Oral Solid Dosage Forms: Theoretical Aspects and Validation.	Peris-Vicente J et al.	—	2025	→
MiDNE a tool for Multi-omics genes and drugs interactions discovery.	Brandi A et al.	—	2025	→
Mitochondria-Targeting and ROS-Cleavable Hemicyanine-Tranexamic Acid Conjugates as Radioprotective Agents Mitigated Radiation-Induced Skin Injury.	Zhou Y et al.	—	2025	→
MMDDI-SSE: A Novel Multi-Modal Feature Fusion Model With Static Subgraph Embedding for Drug-Drug Interaction Event Prediction.	Wang G et al.	—	2025	→
MMEASE: enhanced analytical workflow for single-cell metabolomics.	Yang Q et al.	—	2025	→
MMPK: A Multimodal Deep Learning Framework to Predict Human Oral Pharmacokinetic Parameters.	Li X et al.	—	2025	→
MMSG-DTA: A Multimodal, Multiscale Model Based on Sequence and Graph Modalities for Drug-Target Affinity Prediction.	Xu J et al.	—	2025	→
MolDecor: Leveraging Transformers to Decorate Bioactive Molecules for Property Optimization.	Das D et al.	—	2025	→
Molecular Dynamics-Guided Repositioning of FDA-Approved Drugs for PD-L1 Inhibition with In Vitro Anticancer Potential.	Jiang D et al.	—	2025	→
Molecular Insights into Bromocriptine Binding to GPCRs Within Histamine-Linked Signaling Networks: Network Pharmacology, Pharmacophore Modeling, and Molecular Dynamics Simulation.	Dermawan D et al.	—	2025	→
Molecular mechanism of antagonist recognition and regulation of the α<sub>1A</sub>-adrenoceptor.	Liu S et al.	—	2025	→
Molecular Precision Medicine: Application of Physiologically Based Pharmacokinetic Modeling to Predict Drug-Drug Interactions Between Lidocaine and Rocuronium/Propofol/Paracetamol.	Silva A et al.	—	2025	→
MoleProLink-RL: geometric transport for domain-policy reinforcement learning in drug-target interaction prediction.	Xu D et al.	—	2025	→
Monitoring Community Use of Benzodiazepines Through Wastewater-Based Epidemiology.	Quireyns M et al.	—	2025	→
MSFCL: Drug Combination Risk Level Prediction Based on Multi-Source Feature Fusion and Contrastive Learning.	Zhang ZZ et al.	—	2025	→
MSformer: A Meta-Structure Based Interpretable Framework for Representation Learning of Natural Products.	Zhu B et al.	—	2025	→
MTGGF: A Metabolism Type-Aware Graph Generative Model for Molecular Metabolite Prediction.	Zhao PC et al.	—	2025	→
Multi-filter based signed heterogeneous graph convolutional networks for predicting activating/inhibiting drug-target interactions.	Chen M et al.	—	2025	→
Multi-Omics Analysis Identifies Genetic Mechanisms and Therapeutic Targets for Acne Vulgaris.	Qiu X et al.	—	2025	→
Multi-Omics and Experimental Validation Reveal Anti-HCC Mechanisms of Tibetan Liuwei Muxiang Pill and Quercetin.	Chen W et al.	—	2025	→
Multi-omics integrative analysis reveals novel genetic loci and candidate genes for ischemic stroke.	Wang M et al.	—	2025	→
Multiomics with Evolutionary Computation to Identify Molecular and Module Biomarkers for Early Diagnosis and Treatment of Complex Disease.	Cheng H et al.	—	2025	→
Multi-Pathway Mechanisms of Engeletin in Ischemic Stroke: A Comprehensive Study Based on Network Pharmacology, Machine Learning, and Immune Infiltration Analysis.	Xue H et al.	—	2025	→
Multi-view fusion based on graph convolutional network with attention mechanism for predicting miRNA related to drugs.	Sheng N et al.	—	2025	→
Myricetin-bound crystal structure of the SARS-CoV-2 helicase NSP13 facilitates the discovery of novel natural inhibitors.	Kloskowski P et al.	—	2025	→
Natural Products Repository of Costa Rica (NAPRORE-CR): An Open-Access Database.	Acuña-Jiménez DA et al.	—	2025	→
Nat-UV DB: A Natural Products Database Underlying of Veracruz-Mexico.	López-López E et al.	—	2025	→
NDDRF 2.0: An update and expansion of risk factor knowledge base for personalized prevention of neurodegenerative diseases.	Bi C et al.	—	2025	→
Neighborhood Topology-Aware Knowledge Graph Learning and Microbial Preference Inferring for Drug-Microbe Association Prediction.	Gu J et al.	—	2025	→
Network and pharmacophore guided and BCL2 and HSP90AA1 targeted drug repurposable approaches against rheumatoid arthritis mediated diffuse large B-cell lymphoma.	Islam KMT et al.	—	2025	→
Network based approach for drug target identification in early onset Parkinson's disease.	Dey A et al.	—	2025	→
Network Controllability Reveals Key Mitigation Points for Tumor-Promoting Signaling in Tumor-Educated Platelets.	Osmanoglu Ö et al.	—	2025	→
Network pharmacology: a crucial approach in traditional Chinese medicine research.	Zhai Y et al.	—	2025	→
Neural dysfunction, inflammatory disorder, and metabolic interference feature in amantadine-related adverse drug events: a perspective from FAERS and network toxicology.	Yang J et al.	—	2025	→
Neural SHAKE: geometric constraints in neural differential equations.	Diamond JS et al.	—	2025	→
Novel anti-VEGF scFv antibodies with superior in vitro and in vivo activities.	Cakan-Akdogan G et al.	—	2025	→
NRGSuite-Qt: a PyMOL plugin for high-throughput virtual screening, molecular docking, normal-mode analysis, the study of molecular interactions, and the detection of binding-site similarities.	Galdino GT et al.	—	2025	→
Oleosome Delivery Systems: Enhancing Stability and Therapeutic Potential of Natural Products and Xenobiotics.	Mallillin Iii MC et al.	—	2025	→
OncoAID: an open access targeted anti-cancer drugs database.	Landau O et al.	—	2025	→
OncoProExp: An interactive shiny web application for comprehensive cancer proteomics and phosphoproteomics analysis.	Rahmani ES et al.	—	2025	→
OncoSexome: the landscape of sex-based differences in oncologic diseases.	Shen X et al.	—	2025	→
Optimizing drug sensitivity assays in patient-derived tumor organoids: a comparison of IC50 estimation methods and experimental parameters.	Chen Y et al.	—	2025	→
Oral bowel cleansers and ischemic colitis risk: A real-world disproportionality analysis.	Luo M et al.	—	2025	→
Overview and limitations of database in global traditional medicines: A narrative review.	Li XL et al.	—	2025	→
PanThera: predictive analysis of higher-order combination therapies using deep neural networks.	Campana PA et al.	—	2025	→
PDBe-KB Complexes: Enabling Functional Insight from Macromolecular Complexes in the PDB.	Appasamy SD et al.	—	2025	→
PDBe tools for an in-depth analysis of small molecules in the Protein Data Bank.	Choudhary P et al.	—	2025	→
PDCD1 as a targetable immune checkpoint hub: therapeutic insights for ibrutinib-resistant CLL management.	Kalaki NS et al.	—	2025	→
Peroxisome Proliferator-Activated Receptors (PPARs) May Mediate the Neuroactive Effects of Probiotic Metabolites: An In Silico Approach.	Parra I et al.	—	2025	→
PGxDB: an interactive web-platform for pharmacogenomics research.	Duong Nguyen TT et al.	—	2025	→
Pharmacogenetic Information on Drug Labels of the Italian Agency of Medicines (AIFA): Actionability and Comparison Across Other Regulatory Agencies.	Moschella A et al.	—	2025	→
Pharmacovigilance analysis of secondary primary malignancies and antibiotic interactions in CAR-T cell therapies.	Peng Y et al.	—	2025	→
pH-sensitive lyotropic liquid crystal beads designed for oral zero-order extended drug release.	Goldmünz EY et al.	—	2025	→
Physical exercise increases binding of POMC to blood extracellular vesicles.	Santos MF et al.	—	2025	→
Phytochemical profiling and GC-MS analysis of bioactive compounds in methanolic crude extract of Beta vulgaris (BV) root from Bangladesh.	Arifuzzaman S et al.	—	2025	→
Phytoconstituents and Immunological Responses in Tuberculosis: Insights Into Network Pharmacology.	Nasare D et al.	—	2025	→
Plasticity of Gene Expression in Spaceflight and Postflight in Relation to Cardiovascular Disease: Mechanisms and Candidate Repurposed Drugs.	Bourdakou MM et al.	—	2025	→
Polybrominated diphenyl ether profiles in adipose tissues of breast cancer patients and their carcinogenic potential investigation based on network toxicology and molecular docking.	Zhao Q et al.	—	2025	→
Possible Drug-Radiopharmaceutical Interaction in <sup>99m</sup>Tc-Sestamibi Parathyroid Imaging.	Kennedy-Dixon TG et al.	—	2025	→
Potential causal effect of SLE on osteoporosis, and the mediation effect: a Mendelian randomisation study.	Wang Z et al.	—	2025	→
Potential disease-related risk of saccharin in ovarian cancer: An integrative multi-evidence analysis.	Song Y et al.	—	2025	→
Potent β-lactam-based tyrosyl-DNA phosphodiesterase 1 inhibitors identified by a virtual screen.	Zhao XZ et al.	—	2025	→
Predicting adverse drug reactions for combination pharmacotherapy with cross-scale associative learning via attention modules.	Li B et al.	—	2025	→
Predicting PROTAC off-target effects via warhead involvement levels in drug-target interactions using graph attention neural networks.	Hu Y et al.	—	2025	→
Prediction of the therapeutic mechanism of Sugemule-4 in insomnia treatment using network pharmacology and molecular docking.	Su R et al.	—	2025	→
Preliminary assessment of drug repurposing against virus-associated primary effusion lymphoma.	Plaza D et al.	—	2025	→
Prioritizing FDA approved therapeutics for treating sepsis phenotypes: A network modeling approach based on neutrophil proteomics.	Langston JC et al.	—	2025	→
Progress in structure-based drug development targeting chemokine receptors.	Wang J et al.	—	2025	→
Protein Drug Targets for Abdominal Aortic Aneurysm and Proteomic Associations Between Modifiable Risk Factors and Abdominal Aortic Aneurysm.	Qi Y et al.	—	2025	→
Protein subinteractomes of human microsomal cytochromes P450.	Ershov PV et al.	—	2025	→
Proteome atlas for mechanistic discovery and risk prediction of diabetic retinopathy.	Yang S et al.	—	2025	→
Proteome-wide and network pharmacology integration identifies sunitinib as a potential therapeutic for type 2 diabetes targets.	Kong Y et al.	—	2025	→
Proteome-Wide Association Study for Finding Druggable Targets in Progression and Onset of Parkinson's Disease.	Gao C et al.	—	2025	→
Proteome-wide Mendelian randomization reveals causal associations between plasma proteins and autoimmune thyroid disease.	Li Y et al.	—	2025	→
Proteomics Approaches for Discovering Novel Protein Biomarkers in Inflammatory Bowel Disease-Related Cancer.	Saccon T et al.	—	2025	→
Proton First: Rationalizing a Proton Transfer in a Protein-Fragment Complex.	Vatheuer H et al.	—	2025	→
PubChem 2025 update.	Kim S et al.	—	2025	→
Pulmonary delivery of clofoctol-loaded nanoparticles inhibits SARS-CoV-2 replication and reduces pneumonia.	Bourguignon T et al.	—	2025	→
Qi-Gui-Sheng-Jiang-San Decoction Regulating Hypoxia Response Through Non-Oxygen-Dependent Pathway Improves Diabetic Kidney Disease: Coupling Network Pharmacology With Experimental Verification.	Liu YF et al.	—	2025	→
QSAR-Based Drug Repurposing and RNA-Seq Metabolic Networks Highlight Treatment Opportunities for Hepatocellular Carcinoma Through Pyrimidine Starvation.	Talubo NDD et al.	—	2025	→
QSP-Copilot: An AI-Augmented Platform for Accelerating Quantitative Systems Pharmacology Model Development.	Saini A et al.	—	2025	→
Ranking of apparent drug affinity to mesoporous silica utilizing a chromatographic screening method and a tree-based prediction model.	Niederquell A et al.	—	2025	→
RBC-GEM: A genome-scale metabolic model for systems biology of the human red blood cell.	Haiman ZB et al.	—	2025	→
Recent Developments in Penem Antibiotics: Structural and Therapeutic Perspectives.	Rusu A et al.	—	2025	→
Redefining Breast Cancer Care by Harnessing Computational Drug Repositioning.	Jurj ED et al.	—	2025	→
Reduced NF-κB/NLRP3/IL-18 signaling increases the protective effect of L-glutamine against LPS-induced retinal inflammation in mice: Utilization of network pharmacology and experimental validation.	El Tabaa MM et al.	—	2025	→
Reference-based chemical-genetic interaction profiling to elucidate small molecule mechanism of action in Mycobacterium tuberculosis.	Bond AN et al.	—	2025	→
Refining Drug-Induced Cholestasis Prediction: An Explainable Consensus Model Integrating Chemical and Biological Fingerprints.	Helmke PS et al.	—	2025	→
Regional cerebral blood flow in a patient with restless legs syndrome exhibiting pramipexole-induced hypersexuality.	Obata T et al.	—	2025	→
Reposition of lenalidomide as a radiation protector based on LINCS gene expression signatures and its preclinical validation.	Huang Q et al.	—	2025	→
Repurposed pharmacotherapy: targeting cathepsin L with repurposed drugs in virtual screening.	Khalid M et al.	—	2025	→
Repurposing Drugs for Infectious Diseases by Graph Convolutional Network with Sensitivity-Based Graph Reduction.	Yue R et al.	—	2025	→
Repurposing FDA-Approved Drugs for Eumycetoma Treatment: Homology Modeling and Computational Screening of CYP51 Inhibitors.	Mohamed MA et al.	—	2025	→
Repurposing of FDA-Approved Drugs to Disrupt Iron Uptake in Mycobacterium abscessus: Targeting Salicylate Synthase as a Novel Approach.	Stelitano G et al.	—	2025	→
Re-purposing of linagliptin for enhanced wound healing and skin rejuvenation via chitosan- modified PLGA nanoplatforms.	El-Tokhy FS et al.	—	2025	→
Repurposing of the nucleoside analogs for influenza.	Mee-Udorn P et al.	—	2025	→
Restoring adapter protein complex 4 function with small molecules: an in silico approach to spastic paraplegia 50.	Francisco S et al.	—	2025	→
Retrosynthetic crosstalk between single-step reaction and multi-step planning.	Choe J et al.	—	2025	→
Revealing potential drug targets in schizophrenia through proteome-wide Mendelian randomization genetic insights.	Xie W et al.	—	2025	→
Reverse engineering molecules from fingerprints through deterministic enumeration and generative models.	Meyer P et al.	—	2025	→
Reviewing the use of antiarrhythmic drugs in elderly patients with atrial fibrillation.	Menichelli D et al.	—	2025	→
Rewiring enzyme regulation: Allosteric drugs and predictive tools.	Fidan VG et al.	—	2025	→
RNA-ligand interaction scoring via data perturbation and augmentation modeling.	Ma H et al.	—	2025	→
Role of gut microbiota metabolites against vein graft restenosis: insights from network pharmacology, molecular docking and molecular dynamic simulation.	Li Z et al.	—	2025	→
Rprot-Vec: a deep learning approach for fast protein structure similarity calculation.	Zhang Y et al.	—	2025	→
RPSLearner: A Novel Approach Based on Random Projection and Deep Stacking Learning for Categorizing Non-Small Cell Lung Cancer.	Wu X et al.	—	2025	→
Ru-Catalyzed Mechanochemical Trifluoromethylation of Arylboronic Acids and Phenols by in Situ-Generated N-Trifluoromethylpyridinium Salt as CF<sub>3</sub> Source.	Mkrtchyan S et al.	—	2025	→
Screening of Potential Drug Targets Based on the Genome-Scale Metabolic Network Model of <i>Vibrio parahaemolyticus</i>.	Zhang L et al.	—	2025	→
Selective Cleaning Enhances Machine Learning Accuracy for Drug Repurposing: Multiscale Discovery of MDM2 Inhibitors.	Akmal MF et al.	—	2025	→
Semi-inductive dataset construction and framework optimization for practical drug target interaction prediction with ScopeDTI.	Chen Y et al.	—	2025	→
SenolyticSynergy: An Attention-Based Network for Discovering Novel Senolytic Combinations via Human Aging Genomics.	Ye Y et al.	—	2025	→
SERS-ATB: A comprehensive database server for antibiotic SERS spectral visualization and deep-learning identification.	Yuan Q et al.	—	2025	→
Sex-Specific Differences in Antidepressant and Antipsychotic Treatment Outcomes and Serum Levels in Children and Adolescents.	Scherf-Clavel M et al.	—	2025	→
SGLT2 Inhibitor Might Prevent Atrial Fibrillation Related to Metabolic Syndrome via TNF-α Signaling Pathway: A Bioinformatic Study.	Rizal A et al.	—	2025	→
Similarity of drug targets to human microbiome metaproteome promotes pharmacological promiscuity.	Beaudoin CA et al.	—	2025	→
SMPR: a structure-enhanced multimodal drug‒disease prediction model for drug repositioning and cold start.	Dong X et al.	—	2025	→
Sodium alginate-mediated interfacial structuring in soy protein-quercetin composite emulsions: A synergistic strategy for encapsulation and bioavailability enhancement of lipophilic bioactives.	Li T et al.	—	2025	→
Spatially resolved mapping of cells associated with human complex traits.	Song L et al.	—	2025	→
Spatiotemporal interaction of immune and renal cells controls glomerular crescent formation in autoimmune kidney disease.	Sultana Z et al.	—	2025	→
Spermidine inactivates proteasome activity and enhances ferroptosis in prostate cancer.	Feng D et al.	—	2025	→
Stability of antipsychotic biomarkers for wastewater-based epidemiology.	Laimou-Geraniou M et al.	—	2025	→
Strategies for the Analysis and Elimination of Hallucinations in Artificial Intelligence Generated Medical Knowledge.	Chen F et al.	—	2025	→
Strategies for the drug development of cancer therapeutics.	Liu H et al.	—	2025	→
Structural insights into GPCR signaling activated by peptide ligands: from molecular mechanism to therapeutic application.	Kim J et al.	—	2025	→
Structure-Activity Relationships and Design of Focused Libraries Tailored for Staphylococcus Aureus Inhibition.	Marbán-González A et al.	—	2025	→
Study on the Mechanism of Dihydromyricetin in Alleviating Depressive-Like Behavior in Rats Based on Network Pharmacology.	Li X et al.	—	2025	→
Subtractive Proteomic Approaches to Identify Drug Targets: An Analysis on Hypothetical Proteins of Multidrug-Resistant <i>P. aeruginosa</i>.	Kushwaha N et al.	—	2025	→
SurfR: Riding the wave of RNA-seq data with a comprehensive bioconductor package to identify surface protein-coding genes.	Maurizio A et al.	—	2025	→
Systems Biology-Based Drug Repositioning Identifies Extracellular Matrix Module as a Therapeutic Target in Lung Squamous Cell Carcinoma.	Yang B et al.	—	2025	→
Target identification of natural products in cancer with chemical proteomics and artificial intelligence approaches.	Li G et al.	—	2025	→
Targeting <i>aldose reductase</i> using natural African compounds as promising agents for managing diabetic complications.	Gakpey MEL et al.	—	2025	→
Targeting MTPN sensitizes pancreatic cancer of wild-type BRCA1/2 to Cisplatin-based chemotherapy.	Wang Z et al.	—	2025	→
Targeting neutrophil-driven inflammation in adult-onset still's disease: molecular insights from gene expression profiles.	Baek IW et al.	—	2025	→
Targeting programmed death ligand 1 for anticancer therapy using computational drug repurposing and molecular simulations.	Khan MS et al.	—	2025	→
Targeting SARS-CoV-2 main protease: a pharmacophore and molecular modeling approach.	Darai N et al.	—	2025	→
Targeting SLC4A4: A Novel Approach in Colorectal Cancer Drug Repurposing.	Pawar K et al.	—	2025	→
Targeting the p38MAPK/STAT3/NF-κB65 pathway modulates the hepatoprotective effect of pentoxifylline against sodium valproate-induced liver injury in rats; A study based on integrating network pharmacology and experiment validation.	Alaa Mohamed Kamel G et al.	—	2025	→
Targeting ubiquitin-specific peptidase 22 (USP22) as a nexus for drug repurposing in anticancer therapeutic development.	Alshehri SA et al.	—	2025	→
Target Mapping in Cancer: Ligandable Protein Pockets on 3D OncoPPI Networks.	Trisciuzzi D et al.	—	2025	→
TargetPair: A Single Cell-omics Resource of Clinical Trials-derived Therapeutical Target Combinations for Cancer Therapy.	Zhou K et al.	—	2025	→
TarIKGC: A Target Identification Tool Using Semantics-Enhanced Knowledge Graph Completion with Application to CDK2 Inhibitor Discovery.	Shen X et al.	—	2025	→
TEMCL: Prediction of Drug-Disease Associations Based on Transformer and Enhanced Multi-View Contrastive Learning.	Cui ML et al.	—	2025	→
Ten rules for a structural bioinformatic analysis.	Wankowicz SA	—	2025	→
The Construction of ceRNA Regulatory Network Unraveled Prognostic Biomarkers and Repositioned Drug Candidates for the Management of Pancreatic Ductal Adenocarcinoma.	Aydin B et al.	—	2025	→
The diverse effects of ketamine, jack-of-all-trades: a narrative review.	Richards ND et al.	—	2025	→
The Evolution of Fluorescein into A Potential Theranostic Tool.	Adamis KS et al.	—	2025	→
The evolving landscape of cancer cachexia prevention: A review of metronomic chemotherapy and drug repurposing strategies.	Thakur A et al.	—	2025	→
The Identification of Biomarkers and Therapeutic Targets for Diabetic Kidney Disease by Integrating the Proteome with the Genome.	Yu Y et al.	—	2025	→
The integration of machine learning into traditional Chinese medicine.	Hong Y et al.	—	2025	→
The molecular basis of all-trans retinoic acid binding to the target genes involved in rheumatoid arthritis through network pharmacology and molecular docking.	Zheng X et al.	—	2025	→
The molecular blueprint of targeted radionuclide therapy.	Primac I et al.	—	2025	→
The potential of non-psychedelic 5-HT2A agents in the treatment of substance use disorders: a narrative review of the clinical literature.	Pulido-Saavedra A et al.	—	2025	→
The Prevalence of Potential Drug-Drug-Gene Interactions: A Descriptive Study Using Swiss Claims Data.	Wittwer NL et al.	—	2025	→
Thermodynamic and Extra-Thermodynamic Investigations of Bioactive Compounds With Endothelin A Receptor by Nonlinear Chromatography.	Li C et al.	—	2025	→
The Role of Genetic, Environmental, and Dietary Factors in Alzheimer's Disease: A Narrative Review.	Mertaş B et al.	—	2025	→
The role of glutathione S-transferases in human disease pathogenesis and their current inhibitors.	Alnasser SM	—	2025	→
The Six Ds of Exponentials and drug discovery: A path toward reversing Eroom's law.	Tropsha A et al.	—	2025	→
The therapeutic potential of Zuogui Wan in oligoasthenozoospermia: insights from network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation.	Zhang M et al.	—	2025	→
Topical transdermal administration of lenalidomide nanosuspensions-based hydrogels against melanoma: In vitro and in vivo studies.	Zhang M et al.	—	2025	→
Toxicological analysis of metabolites in ischemic stroke based on salivary metabolomics.	Liu YS et al.	—	2025	→
Transcriptomics analysis of in vivo Opisthorchis viverrini: Stage-specific gene expression and novel genes with stable expression in mammalian stages for opisthorchiasis intervention.	Taweesin W et al.	—	2025	→
Transcriptomics analysis unveils the complex interplay between diabetes and hypertension in regulating renal cell carcinoma pathway followed by pancreatic metastasis.	Islam KMT et al.	—	2025	→
Transport model-based method for estimating micropollutant removal efficiency in riverbank filtration.	Erdélyi N et al.	—	2025	→
Two-Step Transfer Learning Improves Deep Learning-Based Drug Response Prediction in Small Datasets: A Case Study of Glioblastoma.	Ju J et al.	—	2025	→
Uncovering the Tumorigenic Blueprint of PFOS and PFOA Through Multi-Organ Transcriptomic Analysis of Biomarkers, Mechanisms, and Therapeutic Targets.	Mathur K et al.	—	2025	→
Understanding the action of bamocaftor as a potential drug candidate against Cystic Fibrosis Transmembrane Regulator protein: A computational approach.	Patel N et al.	—	2025	→
Understanding the sorption of paraben on plastics using molecular dynamics simulations.	Gonzales I et al.	—	2025	→
Unlocking biological insights from differentially expressed genes: Concepts, methods, and future perspectives.	Yin H et al.	—	2025	→
Unlocking liver physiology: comprehensive pathway maps for mechanistic understanding.	Ladeira L et al.	—	2025	→
Unraveling DINCH - Induced hepatotoxicity mechanisms via network toxicology and molecular docking with experimental validation.	Xin J et al.	—	2025	→
Unraveling the Gut Microbiota-mediated Anti-tumor Mechanisms of ShenXia KuanZhong Decoction in Gastric Cancer: a Systems Biology and Dose-weighted Network Pharmacology Approach.	Zhou Z et al.	—	2025	→
Unraveling the mechanism of tetracycline-induced renal injury: an evaluation of drug safety based on network toxicology and molecular dynamics simulations.	Wu Y et al.	—	2025	→
Unravelling the molecular mechanistic pathway underlying the anticancer effects of kaempferol in colorectal cancer: a reverse pharmacology network approach.	Priyamvada P et al.	—	2025	→
Unveiling Drug-Drug Interactions in Dental Patients: A Retrospective Real-World Study.	Colibășanu D et al.	—	2025	→
Unveiling naringenin's therapeutic potential in a rat model of postmenopausal cardiovascular complications: integrated in silico and in vivo experimental approaches.	Mohsen M et al.	—	2025	→
Unveiling Novel Arginase Inhibitors for Cutaneous Leishmaniasis Using Drug Repurposing and Virtual Screening Approaches.	Barreto EM et al.	—	2025	→
Unveiling the anti-inflammatory mechanism of exogenous hydrogen sulfide in Kawasaki disease based on network pharmacology and experimental validation.	Yu L et al.	—	2025	→
Unveiling the Paradoxical Nature of Autophagy in Cancer Cell Fate.	Shifa J et al.	—	2025	→
Unveiling the role of lipid metabolism in haemorrhagic disorders: genetic insights and therapeutic perspectives.	Wei J et al.	—	2025	→
Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB.	Gómez-García A et al.	—	2025	→
Using a Novel Consensus-Based Chemoinformatics Approach to Predict ADMET Properties and Druglikeness of Tyrosine Kinase Inhibitors.	Mavridis E et al.	—	2025	→
VCTatDot and VCTatMLP: novel deep learning models with triadic attention embeddings for synergistic drug combination prediction.	Majidifar S et al.	—	2025	→
Virtual Screening and Molecular Dynamics of Cytokine-Drug Complexes for Atherosclerosis Therapy.	Rodríguez-Fernández MA et al.	—	2025	→
Virtual screening and molecular dynamics simulations identify repurposed drugs as potent inhibitors of Histone deacetylase 1: Implication in cancer therapeutics.	Alrouji M et al.	—	2025	→
Virtual Screening and Multistage Computational Profiling of Small-Molecule Inhibitors Targeting <i>Clostridioides difficile</i> Toxin B.	Wang R et al.	—	2025	→
Virtual screening: hope, hype, and the fine line in between.	Nada H et al.	—	2025	→
YAbS: The Antibody Society's antibody therapeutics database.	Rawat P et al.	—	2025	→
Zebularine showed anti-tumor efficacy in clear cell renal cell carcinoma.	Xu H et al.	—	2025	→
Zengmian Yiliu formula suppresses cell cycle in immune-rich ovarian cancer patient-derived organoids.	Cao Q et al.	—	2025	→
3D physiologically-informed deep learning for drug discovery of a novel vascular endothelial growth factor receptor-2 (VEGFR2).	Xu M et al.	—	2024	→
Accurate Prediction of <sup>1</sup>H NMR Chemical Shifts of Small Molecules Using Machine Learning.	Sajed T et al.	—	2024	→
A Comprehensive Collection of Pain and Opioid Use Disorder Compounds for High-Throughput Screening and Artificial Intelligence-Driven Drug Discovery.	Hu X et al.	—	2024	→
A decade of pyridine-containing heterocycles in US FDA approved drugs: a medicinal chemistry-based analysis.	Dwivedi AR et al.	—	2024	→
Advances in molecular glues: exploring chemical space and design principles for targeted protein degradation.	Hemant Kumar S et al.	—	2024	→
An emerging multi-omic understanding of the genetics of opioid addiction.	Johnson EO et al.	—	2024	→
An endophenotype network strategy uncovers YangXue QingNao Wan suppresses Aβ deposition, improves mitochondrial dysfunction and glucose metabolism.	Wang X et al.	—	2024	→
Antibody Recognition of Human Epidermal Growth Factor Receptor-2 (HER2) Juxtamembrane Domain Enhances Anti-Tumor Response of Chimeric Antigen Receptor (CAR)-T Cells.	Zhou G et al.	—	2024	→
Application of large-scale and multicohort plasma proteomics data to discover novel causal proteins in gastric cancer.	Tang W et al.	—	2024	→
A Repurposed Drug Interferes with Nucleic Acid to Inhibit the Dual Activities of Coronavirus Nsp13.	Soper N et al.	—	2024	→
Artificial intelligence and omics in malignant gliomas.	Tambi R et al.	—	2024	→
Artificial intelligence-driven pharmaceutical industry: A paradigm shift in drug discovery, formulation development, manufacturing, quality control, and post-market surveillance.	Huanbutta K et al.	—	2024	→
BASE: a web service for providing compound-protein binding affinity prediction datasets with reduced similarity bias.	Son H et al.	—	2024	→
Bio-inspired one-pot synthesis of luminescent silver nanoparticles and its significant utility as a fluorescence nano sensor for analysis of two adjunctive COVID-19 drugs.	Mostafa YE et al.	—	2024	→
Causal effects of lipid-lowering drugs on skin diseases: a two-sample Mendelian randomization study.	Liu Y et al.	—	2024	→
Ceftriaxone Inhibits Conditioned Fear and Compulsive-like Repetitive Marble Digging without Central Nervous System Side Effects Typical of Diazepam-A Study on DBA2/J Mice and a High-5HT Subline of Wistar-Zagreb 5HT Rats.	Poljak L et al.	—	2024	→
Cellular Responses Induced by NCT-503 Treatment on Triple-Negative Breast Cancer Cell Lines: A Proteomics Approach.	Pralea IE et al.	—	2024	→
Characterizing pituitary adenomas in clinical notes: Corpus construction and its application in LLMs.	Hu J et al.	—	2024	→
cidalsDB: an AI-empowered platform for anti-pathogen therapeutics research.	Harigua-Souiai E et al.	—	2024	→
Combined Theoretical and Experimental Investigations: Design, Synthesis, Characterization, and In Vitro Cytotoxic Activity Assessment of a Complex of a Novel Ureacellobiose Drug Carrier with the Anticancer Drug Carmustine.	Hoelm M et al.	—	2024	→
Comprehensive mendelian randomization analysis of plasma proteomics to identify new therapeutic targets for the treatment of coronary heart disease and myocardial infarction.	Sun Z et al.	—	2024	→
Computational Screening of Repurposed Drugs for HMG-CoA Synthase 2 in Alzheimer's Disease.	Shamsi A et al.	—	2024	→
Connecting the dots: Computational network analysis for disease insight and drug repurposing.	Siminea N et al.	—	2024	→
Co-Occurring Infections in Cancer Patients Treated with Checkpoint Inhibitors Significantly Increase the Risk of Immune-Related Adverse Events.	Grabska S et al.	—	2024	→
Core proteome mediated subtractive approach for the identification of potential therapeutic drug target against the honeybee pathogen <i>Paenibacillus larvae</i>.	Rebhi S et al.	—	2024	→
CytoSIP: an annotated structural atlas for interactions involving cytokines or cytokine receptors.	Wang L et al.	—	2024	→
Deepening insights into cholinergic agents for intraocular pressure reduction: systems genetics, molecular modeling, and <i>in vivo</i> perspectives.	Kim MJ et al.	—	2024	→
Development of a new paradigm model for deciphering action mechanism of Danhong injection using a combination of isothermal shift assay and database interrogation.	Wang T et al.	—	2024	→
DiPPI: A Curated Data Set for Drug-like Molecules in Protein-Protein Interfaces.	Cankara F et al.	—	2024	→
Disease coverage of human genome-wide association studies and pharmaceutical research and development.	Gordillo-Marañón M et al.	—	2024	→
Dissecting the shared genetic landscape of anxiety, depression, and schizophrenia.	Tao Y et al.	—	2024	→
Docking strategies for predicting protein-ligand interactions and their application to structure-based drug design.	Ma Z et al.	—	2024	→
DrugMGR: a deep bioactive molecule binding method to identify compounds targeting proteins.	Li X et al.	—	2024	→
Drugs with glutamate-based mechanisms of action in psychiatry.	Chrobak AA et al.	—	2024	→
Drug-target prediction through self supervised learning with dual task ensemble approach.	Mishra S et al.	—	2024	→
Elucidating impacts of partitioning and transmembrane permeability on absorption of chemicals in human gastrointestinal tract.	Wang S et al.	—	2024	→
Emerging Signatures of Hematological Malignancies from Gene Expression and Transcription Factor-Gene Regulations.	Dall'Olio D et al.	—	2024	→
Evolutionary Analysis and Antiviral Drug Prediction of Mpox Virus.	Lian ZH et al.	—	2024	→
Exploration of Ginkgo biloba leaves on non-small cell lung cancer based on network pharmacology and molecular docking.	Wang M et al.	—	2024	→
Exploring gender differences in pharmacokinetics of central nervous system related medicines based on a systematic review approach.	Lee SM et al.	—	2024	→
Exploring potential therapeutic combinations for castration-sensitive prostate cancer using supercomputers: a proof of concept study.	Tomić D et al.	—	2024	→
Exploring Synergistic Inhibition of Inflammatory and Antioxidant Potential: Integrated <i>In Silico</i> and <i>In Vitro</i> Analyses of <i>Garcinia mangostana</i>, <i>Curcuma comosa</i>, and <i>Acanthus ebracteatus</i>.	Eawsakul K et al.	—	2024	→
Exploring the Chemical Space of the Exposome: How Far Have We Gone?	Samanipour S et al.	—	2024	→
Exploring the mechanism of 6-Methoxydihydrosanguinarine in the treatment of lung adenocarcinoma based on network pharmacology, molecular docking and experimental investigation.	Liu X et al.	—	2024	→
Exploring the potential anti-diabetic peripheral neuropathy mechanisms of Huangqi Guizhi Wuwu Decoction by network pharmacology and molecular docking.	Zhang X et al.	—	2024	→
FHIR-standardized data collection on the clinical rehabilitation pathway of trans-femoral amputation patients.	Arcobelli VA et al.	—	2024	→
Forensic application of sandpaper spray ionization mass spectrometry (SPS-MS): Direct analysis of solid pharmaceutical formulations and edible cannabis products.	Rodrillo KAM et al.	—	2024	→
Ganoderic acid a alleviates Aβ<sub>25-35</sub>-induced HT22 cell apoptosis through the ERK/MAPK pathway: a system pharmacology and in vitro experimental validation.	Shao N et al.	—	2024	→
Generative artificial intelligence for small molecule drug design.	Kanakala GC et al.	—	2024	→
Genome-resolved analysis of Serratia marcescens strain SMTT infers niche specialization as a hydrocarbon-degrader.	Ramdass AC et al.	—	2024	→
Ginsenoside Rg1 Prevents and Treats Acute Pulmonary Injury Induced by High-Altitude Hypoxia.	Chen J et al.	—	2024	→
Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design.	Pallikara I et al.	—	2024	→
GR-pKa: a message-passing neural network with retention mechanism for pKa prediction.	Miao R et al.	—	2024	→
High-throughput drug screening identifies novel therapeutics for Low Grade Serous Ovarian Carcinoma.	Pishas KI et al.	—	2024	→
Host genetics and microbiota data analysis in colorectal cancer research.	González A et al.	—	2024	→
Hypoglycemic drugs, circulating inflammatory proteins, and gallbladder diseases: A mediation mendelian randomization study.	Wang ZQ et al.	—	2024	→
Identification of Anti-Tuberculosis Drugs Targeting DNA Gyrase A and Serine/Threonine Protein Kinase PknB: A Machine Learning-Assisted Drug-Repurposing Approach.	Lee D et al.	—	2024	→
Identification of Potential Inhibitors of Histone Deacetylase 6 Through Virtual Screening and Molecular Dynamics Simulation Approach: Implications in Neurodegenerative Diseases.	Shamsi A et al.	—	2024	→
Identifying compound-protein interactions with knowledge graph embedding of perturbation transcriptomics.	Ni S et al.	—	2024	→
Integrated analysis of multi-omics data for the discovery of biomarkers and therapeutic targets for juvenile idiopathic arthritis.	Cai YX et al.	—	2024	→
Integrating genetic and proteomic data to elucidate the association between immune system and blood-brain barrier dysfunction with multiple sclerosis risk and severity.	Sun D et al.	—	2024	→
Investigating drug-gut microbiota interactions: reductive and hydrolytic metabolism of oral glucocorticoids by in vitro artificial gut microbiota.	Viglioli M et al.	—	2024	→
Investigation of <i>in silico</i> studies for cytochrome P450 isoforms specificity.	Wei Y et al.	—	2024	→
Kanamycin and G-Quadruplexes: An Exploration of Binding Interactions.	Gualtieri G et al.	—	2024	→
Latin American Natural Product Database (LANaPDB): An Update.	Gómez-García A et al.	—	2024	→
Liver eQTL meta-analysis illuminates potential molecular mechanisms of cardiometabolic traits.	Broadaway KA et al.	—	2024	→
Liver Fibrosis Stages Affect Organic Cation Transporter 1/2 Activities in Hepatitis C Virus-Infected Patients.	Thomaz ML et al.	—	2024	→
<i>In Silico</i> Discovery and Evaluation of Inhibitors of the SARS-CoV-2 Spike Protein-HSPA8 Complex Towards Developing COVID-19 Therapeutic Drugs.	Navhaya LT et al.	—	2024	→
Malignant Transformation of Normal Oral Tissue to Dysplasia and Early Oral Squamous Cell Carcinoma: An <i>In Silico</i> Transcriptomics Approach.	Jamshidi S et al.	—	2024	→
MathEagle: Accurate prediction of drug-drug interaction events via multi-head attention and heterogeneous attribute graph learning.	Hou LX et al.	—	2024	→
MET Exon 14 Skipping and Novel Actionable Variants: Diagnostic and Therapeutic Implications in Latin American Non-Small-Cell Lung Cancer Patients.	Rivas S et al.	—	2024	→
MetOrigin 2.0: Advancing the discovery of microbial metabolites and their origins.	Yu G et al.	—	2024	→
MIFAM-DTI: a drug-target interactions predicting model based on multi-source information fusion and attention mechanism.	Li J et al.	—	2024	→
Mitigating Doxorubicin-Induced Cardiotoxicity through Quercetin Intervention: An Experimental Study in Rats.	Dulf PL et al.	—	2024	→
Mitochondrial dysfunction and onset of type 2 diabetes along with its complications: a multi-omics Mendelian randomization and colocalization study.	Li Y et al.	—	2024	→
Molecular docking and network pharmacology research on the Danggui Sini Decoction's mechanism of action for treating erectile dysfunction.	Yan X et al.	—	2024	→
Multimodal Fusion-Based Lightweight Model for Enhanced Generalization in Drug-Target Interaction Prediction.	Lee J et al.	—	2024	→
Multi-scale topology and position feature learning and relationship-aware graph reasoning for prediction of drug-related microbes.	Xuan P et al.	—	2024	→
Neurological manifestations of encephalitic alphaviruses, traumatic brain injuries, and organophosphorus nerve agent exposure.	VanderGiessen M et al.	—	2024	→
New HCC Subtypes Based on CD8 Tex-Related lncRNA Signature Could Predict Prognosis, Immunological and Drug Sensitivity Characteristics of Hepatocellular Carcinoma.	Ge J et al.	—	2024	→
NFSA-DTI: A Novel Drug-Target Interaction Prediction Model Using Neural Fingerprint and Self-Attention Mechanism.	Liu F et al.	—	2024	→
Peptide hemolytic activity analysis using visual data mining of similarity-based complex networks.	Castillo-Mendieta K et al.	—	2024	→
Perspectives on current approaches to virtual screening in drug discovery.	Muegge I et al.	—	2024	→
Pharmacokinetics of Omadacycline in Adults with Cystic Fibrosis.	Sanders M et al.	—	2024	→
Plasma Glutaminyl-Peptide Cyclotransferase Mediates Glucosamine-Metabolism-Driven Protection Against Hypertension: A Mendelian Randomization Study.	Ge F et al.	—	2024	→
Prognostic impact of metformin in solid cancer patients receiving immune checkpoint inhibitors: novel evidences from a multicenter retrospective study.	Wang J et al.	—	2024	→
Protein engineering in the deep learning era.	Zhou B et al.	—	2024	→
Proteome-wide Mendelian randomization and functional studies uncover therapeutic targets for polycystic ovarian syndrome.	Ni F et al.	—	2024	→
Qualitative Transcriptional Signature for Predicting the Pathological Response of Colorectal Cancer to FOLFIRI Therapy.	He J et al.	—	2024	→
RCDdb: A manually curated database and analysis platform for regulated cell death.	Wang X et al.	—	2024	→
Recent advances from computer-aided drug design to artificial intelligence drug design.	Wang K et al.	—	2024	→
Recent developments of topoisomerase inhibitors: Clinical trials, emerging indications, novel molecules and global sales.	Bondarev AD et al.	—	2024	→
Repositioning of drugs for the treatment of major depressive disorder based on prediction of drug-induced gene expression changes.	Ivanov SM et al.	—	2024	→
Repurposed drugs as histone deacetylase 8 inhibitors: Implications in cancer and neuropathological conditions.	Alrouji M et al.	—	2024	→
Research Progresses and Applications of Knowledge Graph Embedding Technique in Chemistry.	Wang C et al.	—	2024	→
Review on analytical methods and occurrence of organic contaminants in continental water sediments.	Ducrocq T et al.	—	2024	→
Safety profiles of intravesical Bacillus Calmette-Guerin in bladder cancer.	Peng Y et al.	—	2024	→
Scalable Thiol Reactivity Profiling Identifies Azetidinyl Oxadiazoles as Cysteine-Targeting Electrophiles.	Ghorbani F et al.	—	2024	→
Separation of Antibiotics Using Two Commercial Nanofiltration Membranes-Experimental Study and Modelling.	Anike O et al.	—	2024	→
Structure-guided drug repurposing identifies aristospan as a potential inhibitor of β-lactamase: insights from virtual screening and molecular dynamics simulations.	Shahwan M et al.	—	2024	→
TarKG: a comprehensive biomedical knowledge graph for target discovery.	Zhou C et al.	—	2024	→
Technologies for the discovery of G protein-coupled receptor-targeting biologics.	Downey ML et al.	—	2024	→
The 2024 Nucleic Acids Research database issue and the online molecular biology database collection.	Rigden DJ et al.	—	2024	→
The complex web of obesity: from genetics to precision medicine.	M JN et al.	—	2024	→
The effects of clinical and pharmacological factors on the ratio of clozapine to norclozapine in psychiatric patients.	Mach A et al.	—	2024	→
Therapeutic targets for muscle weakness in older adults: proteome-wide Mendelian randomization and colocalization analyses.	Wang SK et al.	—	2024	→
The role of nitric oxide synthase/ nitric oxide in infection-related cancers: Beyond antimicrobial activity.	Hu X et al.	—	2024	→
Transforming Clinical Research: The Power of High-Throughput Omics Integration.	Vitorino R	—	2024	→
Transforming drug discovery: the impact of AI and molecular simulation on R&D efficiency.	Iwata H	—	2024	→
Transparent Machine Learning Model to Understand Drug Permeability through the Blood-Brain Barrier.	Jia H et al.	—	2024	→
Triazoles in Medicinal Chemistry: Physicochemical Properties, Bioisosterism, and Application.	Guan Q et al.	—	2024	→
Unlocking the therapeutic potential of locked nucleic acids through lipid nanoparticle delivery.	Qassem S et al.	—	2024	→
Unraveling the hemolytic toxicity tapestry of peptides using chemical space complex networks.	Castillo-Mendieta K et al.	—	2024	→
Unveiling Cathepsin B inhibition with repurposed drugs for anticancer and anti-Alzheimer's drug discovery.	Alrouji M et al.	—	2024	→
Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation.	Bhattacharjee A et al.	—	2024	→
Updating and profiling the natural product-likeness of Latin American compound libraries.	Gómez-García A et al.	—	2024	→
Drug-target identification in COVID-19 disease mechanisms using computational systems biology approaches.	Niarakis A et al.	—	2023	→