Comments on "Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets": Significance for the Validation of Scoring Functions

被引:40
作者
Ballester, Pedro J. [1 ]
Mitchell, John B. O. [2 ]
机构
[1] European Bioinformat Inst, Cambridge CB10 1SD, England
[2] Univ St Andrews, EaStCHEM Sch Chem, St Andrews KY16 9ST, Fife, Scotland
基金
英国生物技术与生命科学研究理事会; 英国医学研究理事会;
关键词
BINDING-AFFINITY; LIGAND-BINDING; QSAR MODELS; SELECTION;
D O I
10.1021/ci200057e
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
引用
收藏
页码:1739 / 1741
页数:3
相关论文
共 16 条
[1]   A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking [J].
Ballester, Pedro J. ;
Mitchell, John B. O. .
BIOINFORMATICS, 2010, 26 (09) :1169-1175
[2]   Non-additivity of Functional Group Contributions in Protein Ligand Binding: A Comprehensive Study by Crystallography and Isothermal Titration Calorimetry [J].
Baum, Bernhard ;
Muley, Laveena ;
Smolinski, Michael ;
Heine, Andreas ;
Hangauer, David ;
Klebe, Gerhard .
JOURNAL OF MOLECULAR BIOLOGY, 2010, 397 (04) :1042-1054
[3]   Chance correlation in variable subset regression: Influence of the objective function, the selection mechanism, and ensemble averaging [J].
Baumann, K .
QSAR & COMBINATORIAL SCIENCE, 2005, 24 (09) :1033-1046
[4]   Comparative Assessment of Scoring Functions on a Diverse Test Set [J].
Cheng, Tiejun ;
Li, Xun ;
Li, Yan ;
Liu, Zhihai ;
Wang, Renxiao .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (04) :1079-1093
[5]   Comments on the Definition of the Q2 Parameter for QSAR Validation [J].
Consonni, Viviana ;
Ballabio, Davide ;
Todeschini, Roberto .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (07) :1669-1678
[6]   Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures [J].
Das, Sourav ;
Krein, Michael P. ;
Breneman, Curt M. .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2010, 50 (02) :298-308
[7]   Rational selection of training and test sets for the development of validated QSAR models [J].
Golbraikh, A ;
Shen, M ;
Xiao, ZY ;
Xiao, YD ;
Lee, KH ;
Tropsha, A .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2003, 17 (02) :241-253
[8]   Principles of QSAR models validation: internal and external [J].
Gramatica, Paola .
QSAR & COMBINATORIAL SCIENCE, 2007, 26 (05) :694-701
[9]  
Institute for Statistics and Mathematics, R PROJ STAT COMP
[10]   A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing [J].
Kinnings, Sarah L. ;
Liu, Nina ;
Tonge, Peter J. ;
Jackson, Richard M. ;
Xie, Lei ;
Bourne, Philip E. .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 51 (02) :408-419