Fig. 1.

Multi-step screening procedure. From 1.4 million compounds we keep only 5372 compounds satisfying the Lipinski’s rule for drug-like ligands. The further screening by docking method and requirement that drug candidates should have the binding energy ΔEbind < −9.0 kcal/mol and lg(BB) > 0 give the set of 27 ligands for 2MXU, and binding energy ΔEbind < −10.0 kcal/mol and lg(BB) > 0 give the set of 36 ligands for 2LMN. Imposing that candidates should have ΔEbind < −8 kcal/mol and lg(BB) > 0 we obtained 11 ligands for 2BEG, respectively. Applying the SMD method to the set of 36 ligands we obtained 15 top leads for 2LMN and 13 top leads for 2MXU, while this method was just used for re-ranking 11 top leads for 2BEG