B-Rao Chandrika, Subramanian Jyothi, Sharma Somesh D
Discovery Informatics, Piramal Life Sciences Limited, 1 Nirlon Complex, Off Western Express Highway, Goregaon (E), Mumbai 400063, India.
Drug Discov Today. 2009 Apr;14(7-8):394-400. doi: 10.1016/j.drudis.2009.01.003. Epub 2009 Feb 3.
Docking, virtual screening and structure-based drug design are routinely used in modern drug discovery programs. Although current docking methods deal with flexible ligands, managing receptor flexibility has proved to be challenging. In this brief review, we present the current state-of-the-art for computationally handling receptor flexibility, including a novel statistical computational approach published recently. We conclude, from a comparison of the different approaches, that a combination of methods is likely to provide the most reliable solution to the problem of finding the right protein conformation for a given ligand.
对接、虚拟筛选和基于结构的药物设计在现代药物发现项目中经常使用。尽管当前的对接方法可以处理柔性配体，但管理受体的灵活性已被证明具有挑战性。在这篇简短的综述中，我们介绍了目前在计算上处理受体灵活性的最新技术，包括最近发表的一种新颖的统计计算方法。通过对不同方法的比较，我们得出结论，多种方法的组合可能为找到给定配体的正确蛋白质构象这一问题提供最可靠的解决方案。
