Rational selection of training and test sets for the development of validated QSAR models

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 2-4, 2003, Pages 241-253

  Golbraikh, Alexander ^a   Shen, Min ^a   Xiao, Zhiyan ^a   Xiao, Yun De ^a   Lee, Kuo Hsiung ^a   Tropsha, Alexander ^a  

^a UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIGITAL LIBRARIES; MOLECULAR GRAPHICS; NEAREST NEIGHBOR SEARCH;

BIOACTIVE MOLECULES; CHEMICAL DATABASE; CHEMICAL LIBRARIES; LEAVE ONE OUT; PREDICTIVE POWER; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING; RIGOROUS MODEL; SCREEN CHEMICALS; TEST SETS; TRAINING SETS;

COMPUTATIONAL CHEMISTRY;

ANTICONVULSIVE AGENT; ANTINEOPLASTIC AGENT; EPIPODOPHYLLOTOXIN DERIVATIVE;

ACCURACY; ALGORITHM; ARTICLE; CONTROLLED STUDY; CORRELATION ANALYSIS; DATA ANALYSIS; DATA BASE; EVALUATION; MATHEMATICAL COMPUTING; MOLECULAR LIBRARY; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RELIABILITY; SCREENING; VALIDATION PROCESS;

EID: 0042355453     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1025386326946     Document Type: Article

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