Stahl M, Rarey M
Molecular Design, Pharmaceutical Division, F. Hoffmann-La Roche AG, CH-4070 Basel, Switzerland.
J Med Chem. 2001 Mar 29;44(7):1035-42. doi: 10.1021/jm0003992.
We present a comprehensive study of the performance of fast scoring functions for library docking using the program FlexX as the docking engine. Four scoring functions, among them two recently developed knowledge-based potentials, are evaluated on seven target proteins whose binding sites represent a wide range of size, form, and polarity. The results of these calculations give valuable insight into strengths and weaknesses of current scoring functions. Furthermore, it is shown that a well-chosen combination of two of the tested scoring functions leads to a new, robust scoring scheme with superior performance in virtual screening.
我们使用FlexX程序作为对接引擎，对用于文库对接的快速评分函数的性能进行了全面研究。在七个靶蛋白上评估了四个评分函数，其中包括两个最近开发的基于知识的势函数，这些靶蛋白的结合位点在大小、形状和极性方面具有广泛的代表性。这些计算结果为深入了解当前评分函数的优缺点提供了有价值的见解。此外，研究表明，精心选择两个测试评分函数进行组合，可形成一种新的、强大的评分方案，在虚拟筛选中具有卓越的性能。
