Detailed Analysis of Scoring Functions for Virtual Screening 论文

详细信息

发表期刊/会议

Journal of Medicinal Chemistry

发表日期

2001-03-01

发表年份

2001

摘要

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.