In addition to the MS/MS predicted data, we also generated 18 370 1H and 13C NMR spectral predictions for 9185 drug compounds using NMR spectral prediction tools described previously for HMDB (11) and NP-MRD (12). Recent advances in NMR theory along with continuing innovations in computing techniques are allowing remarkably accurate NMR spectral simulations and NMR parameter predictions to be made for many small molecules, with 1H and 13C shifts having errors as small as <0.15 ppm for 1H shifts and <1.5 ppm for 13C shifts. The NMR data in DrugBank covers 1D 1H and 13C NMR spectra for all drugs dissolved in H2O at 500 MHz. These NMR data have also been incorporated into DrugBank's NMR search function.
