New description of protein-ligand interactions using a spherical self-organizing map

In this study, we perform a QSAR study of caspase-3 inhibitors based on the SSOM technique. The MEP values on the ligand SSOM sphere were used as chemical descriptors. The correlation of the chemical descriptors and the inhibitory activities was investigated by the SVR method. The important MEP descriptors were derived from the final SVR model. Based on the X-ray crystal structure of the protein, the descriptors matched the structural requirements of caspase-3 inhibitors.