The library of ligands was downloaded from DrugBank (Wishart et al., 2018) and the coordinate files were prepared and optimized using LigPrep module (Release, 2017). The energy minimization of ligand structures was carried using OPLS 2005 force field and ionization states were generated at pH 7.0 ± 2.0 using Epik. This generated an output file with various stereoisomers and tautomeric conformers of each ligand producing chemical and structural diversity.