Comparison of shape-matching and docking as virtual screening tools
Comparison of shape-matching and docking as virtual screening tools
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DOI：
10.1021/jm0603365
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发表时间：
2007-01-11
影响因子：
7.3
通讯作者：
Nicholls, Anthony
中科院分区：
文献类型：
--
作者：
Hawkins, Paul C. D.;Skillman, A. Geoffrey;Nicholls, Anthony
配体对接是虚拟筛选中广泛使用的方法。近年来出现了大量的出版物，其中对接工具进行了比较，并评估其有效性的虚拟筛选对各种蛋白质的目标。这些研究表明，对接在虚拟筛选的有效性是高度可变的，由于大量的可能的混杂因素。另一类在虚拟筛选中显示出前景的方法是基于形状的配体中心方法。几个直接比较对接与基于形状的工具ROCS已经进行了使用数据集，从这些最近的对接出版物。结果表明，基于形状的配体为中心的方法是更一致的，往往是上级，蛋白质为中心的方法所采取的对接。
Ligand docking is a widely used approach in virtual screening. In recent years a large number of publications have appeared in which docking tools are compared and evaluated for their effectiveness in virtual screening against a wide variety of protein targets. These studies have shown that the effectiveness of docking in virtual screening is highly variable due to a large number of possible confounding factors. Another class of method that has shown promise in virtual screening is the shape-based, ligand-centric approach. Several direct comparisons of docking with the shape-based tool ROCS have been conducted using data sets from some of these recent docking publications. The results show that a shape-based, ligand-centric approach is more consistent than, and often superior to, the protein-centric approach taken by docking.