Scoring functions for protein-ligand interactions: a critical perspective.
Scoring functions for protein-ligand interactions: a critical perspective.
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DOI：
10.1016/j.ddtec.2004.08.004
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发表时间：
2004-12-01
期刊：
影响因子：
--
通讯作者：
Stahl, Martin
中科院分区：
文献类型：
--
作者：
Schulz-Gasch, Tanja;Stahl, Martin
评分功能在基于结构的虚拟筛选中起着至关重要的作用。它们需要引导候选化合物与受体结合位点的结构对接，选择可能的结合模式，并区分结合物与非结合物。尽管许多评分函数已经成功地用于识别各种靶标的新配体，但仍有许多工作要做，以避免对结合模式的错误预测和大量的假阳性。这篇综述概述了该领域的现状，并概述了评分功能进一步发展的关键问题。
Scoring functions play an essential role in structure-based virtual screening. They are required to guide the docking of candidate compounds to structures of receptor binding sites, to select probable binding modes, and to discriminate binders from non-binders. Although many scoring functions have successfully been used to identify novel ligands for a wide variety of targets, much work remains to be done to avoid incorrect prediction of binding modes and high numbers of false positives. This review gives an overview of the current state of the field and outlines key issues for the further development of scoring functions.: