Alladi Ramakrishnan Hall

Induced-fit drug docking in proteins using mutually orthogonal Latin squares (MOLS)

Sam Paul

The talk will be on the iMOLSDOCK technique developed to perform ‘induced-fit’ peptide-protein and small molecule (nonpeptide) – protein docking. iMOLSDOCK uses the mutually orthogonal Latin squares (MOLS) technique to sample the conformation and the docking pose of the ligand and also the flexible residues of the receptor protein, and arrive at the optimum pose and conformation. iMOLSDOCK has been benchmarked and validated with peptide-protein complex dataset, small molecule (nonpeptide) – protein complex dataset, as well as with Astex Diverse dataset. The results obtained when comparing iMOLSDOCK with other flexible receptor docking tools (GOLD v5.2.1 and AutoDock Vina) have shown that iMOLSDOCK works better than these two algorithms, though it consumes more computer time. I will also present MOLS 2.0 (sourceforge.net/projects/mols2-0/files/) – the software package we have developed for the peptide modelling tool (MOLS) and protein-ligand docking tool (iMOLSDOCK) developed in our laboratory.