计算药物化学的软件和资源。
Software and resources for computational medicinal chemistry.
机构信息
Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, National Institutes of Health, DHHS, Frederick, MD 21702, USA.
出版信息
Future Med Chem. 2011 Jun;3(8):1057-85. doi: 10.4155/fmc.11.63.
Abstract
Computer-aided drug design plays a vital role in drug discovery and development and has become an indispensable tool in the pharmaceutical industry. Computational medicinal chemists can take advantage of all kinds of software and resources in the computer-aided drug design field for the purposes of discovering and optimizing biologically active compounds. This article reviews software and other resources related to computer-aided drug design approaches, putting particular emphasis on structure-based drug design, ligand-based drug design, chemical databases and chemoinformatics tools.
摘要
计算机辅助药物设计在药物发现和开发中起着至关重要的作用，已成为制药行业不可或缺的工具。计算药物化学家可以利用计算机辅助药物设计领域的各种软件和资源，用于发现和优化具有生物活性的化合物。本文综述了与计算机辅助药物设计方法相关的软件和其他资源，特别强调了基于结构的药物设计、基于配体的药物设计、化学数据库和化学信息学工具。
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