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	14种结合自由能评价函数的比较; Comparative studies of 14 binding free energies scoring functions
	李旭东 ; 侯廷军 ; 徐筱杰
	2005
关键词	结合自由能 分子对接 评价函数 共同评价函数 binding free energy molecular docking scoring function consensus scoring function
英文摘要	采用LigandFit作为构象采样工具,以230个蛋白质-配体复合物组成的预测集,系统地比较了14种自由能评价函数(Ligscore1、Ligscore2、Plp1、Plp2、Jain、Pmf、Ludi1、Ludi2、Ludi3、D-score、Pmf-score、G-score、Chemscore以及Xscore)对蛋白质和小分子之间的结合模式以及结合自由能的预测能力.Plp1、Plp2、G-score、Pmf和Xscore在预测测试集结合自由能时得到的分数同实验测定的结合自由能的线性相关系数大于50%.在识别配体分子实验结合构象的能力方面,选择测试构象与实际构象间的位置均方根偏差rmsd≤...; Fourteen scoring functions (Ligscore1, Ligscore2, Plp1, Plp2, Jain, Pmf, Ludi1, Ludi2, Ludi3, D-score, Pmf-score, G-score, Chemscore and Xscore) have been compared on a testing set containing 230 protein-ligand complexes to evaluate their abilities to reproduce experimentally determined structures and binding free energies after conformational sampling by the program Ligandfit. When applied to predict the binding free energy of the 230 protein-ligand complexes, Plp1, Plp2, G-score, Pmf and Xscore can give linear correlation coefficients over 0.50 between experimental determined and computed values. When employed to identify the experimentally observed conformation, if using root-mean-square deviation (rmsd) <= 0.20 nm as the criterion, Ligscore1, Ligscore2, Plp1, Plp2 and Xscore can gain success rate larger than 70%. Combining any two or three of the 14 scoring functions into a consensus scoring function further improves the success rate to 80%. The results suggest that Xscore, plp1 and plp2 are more practicable than others in docking and scoring.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000229305800009&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; SCI(E); 中文核心期刊要目总览(PKU); 中国科技核心期刊(ISTIC); 中国科学引文数据库(CSCD); 7; 05; 504-507; 21
语种	中文
出处	万方 ; 知网 ; SCI
出版者	物理化学学报
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/79707]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	李旭东,侯廷军,徐筱杰. 14种结合自由能评价函数的比较, Comparative studies of 14 binding free energies scoring functions. 2005-01-01.

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