计算机辅助药物设计：先导化合物的发现与优化。

Computer-aided drug design: lead discovery and optimization.

作者信息

Xiang Mingli, Cao Yu, Fan Wenjie, Chen Lijuan, Mo Yirong

机构信息

State Key Laboratory of Biotherapy and Emergency Department, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China.

出版信息

Comb Chem High Throughput Screen. 2012 May 1;15(4):328-37. doi: 10.2174/138620712799361825.

DOI:10.2174/138620712799361825

PMID:22221065

Abstract

Over the past decade, there have been remarkable advances in the area of computer-aided drug design (CADD), which has been applied at almost all stages in the drug discovery pipeline. The generation of initial lead compounds and the subsequent optimization aimed at improving potency and pharmacological properties are the core activities among all. The development in these aspects over the past years will be the focus of this review.

摘要

在过去十年中，计算机辅助药物设计（CADD）领域取得了显著进展，该技术已应用于药物研发流程的几乎所有阶段。初始先导化合物的生成以及随后旨在提高效力和药理性质的优化是其中的核心活动。过去几年在这些方面的发展将是本综述的重点。