基于蛋白质受体的药物分子计算机辅助设计策略OACSTPCD

Computer aided design of drug molecules is a molecular simulation method by constructing new chemical entities with certain potential pharmacological activity in computer or theory.In the past decade,the rapid development of high-throughput omics technologies provides good data support,and researches opportunity for the molecular design of biological and chemical drugs.Moreover,modern society has higher requirements for biopharmaceuticals,which generally needs the features of high efficiency,non-toxic or low toxicity and strong targeting.As more and more structures of proteins relating to drug-targets are resolved through experimental methods,drug molecular design methods based on protein receptors become more feasible and important.Drug molecular design methods based on protein receptors are generally analyzed based on the three-dimensional structures of proteins and ligands,which makes the discovery of lead compounds more rational,and more scientific design can be carried out.With the accumulation of relevant experimental data and the development of algorithms such as deep learning,more scientific drug molecular design can be carried out,which speeds up the development process of new drugs to some extent and is more conducive to exploring corresponding molecular mechanisms.In this paper,the common strategies of protein receptor based drug molecular design methods are systematically reviewed and prospected.