分子对接技术在新药研发领域中的应用进展  

Applications of molecular docking in drug discovery

作　　者：乔会晶 戴子茹[2] 葛广波[2] 徐少贤[1] 杨凌[2] 

机构地区：[1]南阳师范学院生命科学与技术学院,河南南阳473061 [2]中国科学院大连化学物理研究所药物资源开发研究组,辽宁大连116023

出　　处：《南阳师范学院学报》2015年第12期29-35,共7页Journal of Nanyang Normal University

摘　　要：20世纪70年代,计算机辅助药物设计(Computer-Aided Drug Design,CADD)正式发展为一门新兴技术.分子对接技术(Molecular Docking)作为计算机辅助药物设计的一种主要方法,目前已被广泛应用于新药研发的多个环节.本文不仅介绍了分子对接的基本原理、分子对接常用方法和常用软件,还着重介绍了分子对接在新药研发中的具体应用,包括药物发现阶段的早期虚拟筛选、药物作用靶点发现、药物潜在作用机制研究以及药物代谢位点的预测.此外,还对分子对接技术在新药研发领域的应用前景进行展望.Computer-aided drug design（ CADD） has been officially developed as a novel technology since 1970s.Molecular docking technology,as one of the main method,has been widely used in many fields of drug development. In this paper,we not only introduce the basic principle,common methods and common software of molecular docking,but also highlight the applications of molecular docking in the new drug research which includes the virtual screening in the early stage of drug discovery,the discovery of drug targets,study of the potential mechanism and the prediction of drug metabolism site. In addition,we forecast the potential applications of molecular docking technology in the field of new drug research.

关 键 词：分子对接 药物设计 软件 前景 

分 类 号：R918[医药卫生—药学]