Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go
Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go
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DOI：
10.1038/sj.bjp.0707515
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发表时间：
2008-03-01
影响因子：
7.3
通讯作者：
Corbeil, C. R.
中科院分区：
文献类型：
--
作者：
Moitessier, N.;Englebienne, P.;Corbeil, C. R.
加速药物发现过程需要能够减少或简化合成和/或组合挑战的预测计算协议。基于对接的虚拟筛选方法已经开发出来并成功应用于许多药物靶标。在这篇综述中，我们首先介绍对接和评分方法的现状，并详细列出这些方法。接下来我们讨论报告的比较研究，概述其解释标准。在最后一节中，我们描述了一些剩余的进展，这些进展可能会导致普遍适用的对接/评分方法。
Accelerating the drug discovery process requires predictive computational protocols capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking-based virtual screening methods have been developed and successfully applied to a number of pharmaceutical targets. In this review, we first present the current status of docking and scoring methods, with exhaustive lists of these. We next discuss reported comparative studies, outlining criteria for their interpretation. In the final section, we describe some of the remaining developments that would potentially lead to a universally applicable docking/scoring method.