Large-scale learning of structure-activity relationships using a linear support vector machine and problem-specific metrics

Journal of Chemical Information and Modeling

Volumn 51, Issue 2, 2011, Pages 203-213

  Hinselmann, Georg ^a   Rosenbaum, Lars ^a   Jahn, Andreas ^a   Fechner, Nikolas ^a   Ostermann, Claude ^b   Zell, Andreas ^a  

^a UNIVERSITY OF TÜBINGEN   (Germany)

^b Nycomed   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSIFICATION (OF INFORMATION); DIGITAL LIBRARIES; SUPPORT VECTOR MACHINES; VECTORS;

EXTENSIVE BENCHMARKING; HIGH THROUGHPUT SCREENING; LARGE SCALE CLASSIFICATIONS; LARGE-SCALE LEARNING; LARGE-SCALE PROBLEM; LINEAR SUPPORT VECTOR MACHINES; NESTED CROSS VALIDATIONS; STRUCTURE ACTIVITY RELATIONSHIPS;

BENCHMARKING;

ARTICLE; ARTIFICIAL INTELLIGENCE; BIOLOGY; CHEMICAL STRUCTURE; COMPUTER INTERFACE; CONFORMATION; DRUG SCREENING; FACTUAL DATABASE; METHODOLOGY; REPRODUCIBILITY; STRUCTURE ACTIVITY RELATION; TIME;

ARTIFICIAL INTELLIGENCE; COMPUTATIONAL BIOLOGY; DATABASES, FACTUAL; DRUG EVALUATION, PRECLINICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; REPRODUCIBILITY OF RESULTS; STRUCTURE-ACTIVITY RELATIONSHIP; TIME FACTORS; USER-COMPUTER INTERFACE;

EID: 79952170351     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100073w     Document Type: Article

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