G蛋白偶联受体（GPCR）靶点虚拟筛选方法：途径与挑战

Methods for Virtual Screening of GPCR Targets: Approaches and Challenges.

作者信息

Cross Jason B

机构信息

University of Texas MD Anderson Cancer Center, Houston, TX, 77054, USA.

出版信息

Methods Mol Biol. 2018;1705:233-264. doi: 10.1007/978-1-4939-7465-8_11.

DOI:10.1007/978-1-4939-7465-8_11

PMID:29188566

Abstract

Virtual screening (VS) has become an integral part of the drug discovery process and is a valuable tool for finding novel chemical starting points for GPCR targets. Ligand-based VS makes use of biochemical data for known, active compounds and has been applied successfully to many diverse GPCRs. Recent progress in GPCR X-ray crystallography has made it possible to incorporate detailed structural information into the VS process. This chapter outlines the latest VS techniques along with examples that highlight successful applications of these methods. Best practices for increasing the likelihood of VS success, as well as ongoing challenges, are also discussed.

摘要

虚拟筛选（VS）已成为药物发现过程中不可或缺的一部分，是寻找G蛋白偶联受体（GPCR）靶点新型化学起始点的宝贵工具。基于配体的虚拟筛选利用已知活性化合物的生化数据，并已成功应用于多种不同的GPCR。GPCR X射线晶体学的最新进展使得将详细的结构信息纳入虚拟筛选过程成为可能。本章概述了最新的虚拟筛选技术，并举例说明了这些方法的成功应用。还讨论了提高虚拟筛选成功率的最佳实践以及当前面临的挑战。