排名(信息检索)
功能(生物学)
接收机工作特性
导线
化学
数学
材料科学
分析化学(期刊)
生物系统
色谱法
计算机科学
统计
人工智能
生物
几何学
进化生物学
作者
Saltuk M. Eyrilmez,Cemal Köprülüoğlu,Jan Řezáč,Pavel Hobza
出处
期刊:ChemPhysChem
[Wiley]
日期:2019-09-11
卷期号:20 (21): 2759-2766
被引量:11
标识
DOI:10.1002/cphc.201900628
摘要
Abstract This paper describes the excellent performance of a newly developed scoring function (SF), based on the semiempirical QM (SQM) PM6‐D3H4X method combined with the conductor‐like screening implicit solvent model (COSMO). The SQM/COSMO, Amber/GB and nine widely used SFs have been evaluated in terms of ranking power on the HSP90 protein with 72 biologically active compounds and 4469 structurally similar decoys. Among conventional SFs, the highest early and overall enrichment measured by EF 1 and AUC% obtained using single‐scoring‐function ranking has been found for Glide SP and Gold‐ASP SFs, respectively (7, 75 % and 3, 76 %). The performance of other standard SFs has not been satisfactory, mostly even decreasing below random values. The SQM/COSMO SF, where P−L structures were optimised at the advanced Amber level, has resulted in a dramatic enrichment increase (47, 98 %), almost reaching the best possible receiver operator characteristic (ROC) curve. The best SQM frame thus inserts about seven times more active compounds into the selected dataset than the best standard SF.
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