Research on the application of computer in drug design

Abstract

Virtual screening by computer is of great scientific significance for drug research and development. In recent years, a large number of computer simulation methods have been developed and applied to drug development for a variety of diseases. This paper summarized and prospected the application progress of computer aided drug design (CADD) in the research and development of new drugs, focusing on the working principle of CADD, related algorithms, and the advantages and disadvantages of existing methods. Although CADD has been successfully applied to a number of drug development projects, the accuracy of auxiliary drug structure optimization is still not high. Therefore, it is urgent to develop more accurate and efficient CADD models and algorithms to promote the process of new drug discovery.