  We have earlier reported the MOLSDOCK technique to perform rigid
receptor/flexible ligand docking. The method uses the MOLS method, developed in
our laboratory. In this paper we report iMOLSDOCK, the 'flexible receptor'
extension we have carried out to the algorithm MOLSDOCK. iMOLSDOCK uses
mutually orthogonal Latin squares (MOLS) to sample the conformation and the
docking pose of the ligand and also the flexible residues of the receptor
protein. The method then uses a variant of the mean field technique to analyze
the sample to arrive at the optimum. We have benchmarked and validated
iMOLSDOCK with a dataset of 44 peptide-protein complexes with peptides. We have
also compared iMOLSDOCK with other flexible receptor docking tools GOLD v5.2.1
and AutoDock Vina. The results obtained show that the method works better than
these two algorithms, though it consumes more computer time.
