Finally, we added another important observable: retention time (RT) to DrugBank's drug data. RT corresponds to the time taken for a given compound to elute from a liquid chromatography (LC) column (usually a high performance or HPLC system). The RT value is highly dependent on the system, solvents, column type and chromatographic method (CM). We used a machine learning based RT predictor called RTPred predictor version 1.0 (Table 3) that was trained on the METLIN (16) small molecule dataset. Using this method, we have generated 38 244 and 9672 RT predictions corresponding to 9561 drugs and 2418 metabolites, respectively. These are being generated for four different chromatographic methods, described within each DrugCard. All predicted RT values have been entered in the ‘Predicted Spectral Properties’ subsection (under the ‘Properties’ field) of the relevant DrugCard.
