A data mining approach for identifying novel target specific small molecules

Background There has been a paradigm shift in drug discovery from being a single-target approach to a multi-target comparative analysis. This has shifted the emphasis from designing lead candidates with desirable pharmacokinetic properties against individual targets to synthesizing small molecules active at family and subfamily levels. Therefore, in the present study, protein targets and small molecule ligands available in PubChem BioAssay and DrugBank databases were comparatively analyzed to identify novel target specific small molecules.