Computer simulation in molecular medicine and drug design

Abstract

Achievements in genomics and proteomics, as well as the exponential growth of computing power, ensure qualitatively new opportunities in understanding the molecular nature of “living matter” and, as a consequence, the extension of the capabilities of medicine. This paper considers two scientific fields in which high-throughput computing is especially effective. The first is computer-aided design of drugs, and the second is analysis of human molecular polymorphism and individual sensitivity to drugs. General provisions are illustrated with specific examples, including the development of a new class of antimyasthenic drugs—cholinesterase inhibitors, research in the molecular polymorphism of brain aspartoacylase, the clarification of the nature of Canavan disease, and the study of individual sensitivity to drugs—cholinesterase inhibitors.