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Comparative Assessment of Scoring Functions: The CASF-2016 Update

水准点(测量) 计算机科学 排名(信息检索) 机器学习 人工智能 数据挖掘 大地测量学 地理
作者
Minyi Su,Qifan Yang,Yu Du,Guoqin Feng,Zhihai Liu,Yan Li,Renxiao Wang
出处
期刊:Journal of Chemical Information and Modeling [American Chemical Society]
卷期号:59 (2): 895-913 被引量:509
标识
DOI:10.1021/acs.jcim.8b00545
摘要

In structure-based drug design, scoring functions are often employed to evaluate protein-ligand interactions. A variety of scoring functions have been developed so far, and thus, some objective benchmarks are desired for assessing their strength and weakness. The comparative assessment of scoring functions (CASF) benchmark developed by us provides an answer to this demand. CASF is designed as a "scoring benchmark", where the scoring process is decoupled from the docking process to depict the performance of scoring function more precisely. Here, we describe the latest update of this benchmark, i.e., CASF-2016. Each scoring function is still evaluated by four metrics, including "scoring power", "ranking power", "docking power", and "screening power". Nevertheless, the evaluation methods have been improved considerably in several aspects. A new test set is compiled, which consists of 285 protein-ligand complexes with high-quality crystal structures and reliable binding constants. A panel of 25 scoring functions are tested on CASF-2016 as a demonstration. Our results reveal that the performance of current scoring functions is more promising in terms of docking power than scoring, ranking, and screening power. Scoring power is somewhat correlated with ranking power, so are docking power and screening power. The results obtained on CASF-2016 may provide valuable guidance for the end users to make smart choices among available scoring functions. Moreover, CASF is created as an open-access benchmark so that other researchers can utilize it to test a wider range of scoring functions. The complete CASF-2016 benchmark will be released on the PDBbind-CN web server ( http://www.pdbbind-cn.org/casf.asp/ ) once this article is published.
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