SYSTEM, METHOD AND PROGRAM FOR CALCULATING POTENTIAL OF MEAN FORCE (PMF) SCORE OF PROTEIN LIGAND COMPLEX

摘要

PPROBLEM TO BE SOLVED: To provide a system distinguishing a ligand having a large joint affinity in protein related diseases, by reducing defects and problems concerning PMF score calculation of a protein ligand complex. PSOLUTION: In one embodiment, the system calculating the potential of mean force (PMF) score of the protein ligand complex comprises a repulsion term module, and the module accesses one or more parameters available for calculating a repulsion term available for calculating the PMF of a protein-ligand atom pair in the protein ligand complex. One or more parameters respond to an atomic pair type of the protein-ligand atom pair. The repulsion term module calculates the repulsion term available for calculating the PMF of the protein-ligand atom pair, using one or more accessed parameters. The repulsion term module communicates the calculated repulsion term, to calculate the PMF score of the protein ligand complex. PCOPYRIGHT: (C)2005,JPO&NCIPI