Molecular modeling studies to discover novel mIDH2 inhibitors with high selectivity for the primary and secondary mutants

•A multi-step virtual screening protocol was performed to discover novel mutant IDH2 inhibitors.•A receptor-ligand interaction-based pharmacophore (IBP) model was created to conduct the preliminary screening.•The hits with high selectivity against wild type IDH2 were obtained according to the docking result.•Induced fit docking and MD simulations was used to screen the inhibitors against AG-221-resistant mutants.