Then, chemical structures were prepared using LigPrep (Schrödinger, LLC) at neutral pH [26]. Finally, ligand conformations were generated using ConfGen [27] with the OPLS-2005 force field [8] without any constraints. The conformer with lowest potential energy of each test compound was retained...
Virtual screening calculations were carried out by means of Glide5.5 (Glide, version 5.5; Schrodinger, LLC: New York, 2009) on an MDM2 3D structure (PDB code: 3LBL; see Methods section for structure choice criteria). Docking results of such a library into the canonical MDM2 pocket were ...