Hawkins Paul C D, Skillman A Geoffrey, Nicholls Anthony
OpenEye Scientific Software, Santa Fe, New Mexico 87507, USA.
J Med Chem. 2007 Jan 11;50(1):74-82. doi: 10.1021/jm0603365.
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.
配体对接是虚拟筛选中一种广泛使用的方法。近年来，出现了大量的出版物，其中对对接工具针对各种蛋白质靶点进行虚拟筛选的有效性进行了比较和评估。这些研究表明，由于大量可能的混杂因素，对接在虚拟筛选中的有效性差异很大。在虚拟筛选中显示出前景的另一类方法是以配体为中心的基于形状的方法。已经使用这些近期对接出版物中的一些数据集，对对接与基于形状的工具ROCS进行了几次直接比较。结果表明，以配体为中心的基于形状的方法比对接所采用的以蛋白质为中心的方法更具一致性，并且通常更优越。
