[The rational computer-aided design of new drugs: a review of the methods]

Abstract

Progress in computer science over recent 10 years has sharply reduced both the cost and the time spent on designing new drugs. Various concepts in solving this problem are now integrated into one approach--computer-assisted rational drug design. It consists of two groups of methods: 1) computer-assisted analysis of chemical structure-biological activity relationships by QSAR, OSMR, 3D QSAR and CoMFA; 2) computer modelling of the interaction of a ligand (a small drug molecule) with its target--a biological macromolecule, which is generally a protein. The findings of new ligands, which would selectively bind to the well-known protein can be done by screening the small molecules listed in some computer data bases. These new chemical structures can be used as a basis for drug designing.