BINDING AFFINITY SCORING WITH PENALTY FOR BREAKING CONJUGATION BETWEEN AROMATIC LIGAND GROUPS

摘要

A method of scoring binding affinity of a proposed ligand molecule for a receptor molecule using computer analysis and computer data bases to account for the increase in energy required where docking disrupts or partially disrupts the p-conjugated character of the ligand when bound to the receptor. The method uses data representing one or more proposed ligand molecules to be scored and data representing the receptor molecule. If the predicted ligand- receptor structure adopts a geometry characterized by less delocalization across a p-conjugated ligand moiety, a penalty is imposed.