Virtual screening using binary kernel discrimination: Effect of noisy training data and the optimization of performance

Journal of Chemical Information and Modeling

Volumn 46, Issue 2, 2006, Pages 478-486

  Chen, Beining ^a   Harrison, Robert F ^a   Pasupa, Kitsuchart ^a   Willett, Peter ^a   Wilton, David J ^a   Wood, David J ^a   Lewell, Xiao Qing ^b  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b GLAXOSMITHKLINE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL COMPOUNDS; COMPUTATION THEORY; DATABASE SYSTEMS; DRUG PRODUCTS; OPTIMAL SYSTEMS; OPTIMIZATION; SCREENING; SET THEORY; VIRTUAL REALITY;

BINARY KERNEL DISCRIMINATION (BKD); MDL DRUG DATA REPORT DATABASE; NOISY TRAINING DATA; VIRTUAL SCREENING;

DATA REDUCTION;

ALGORITHM; ARTICLE; ARTIFICIAL INTELLIGENCE; CHEMICAL MODEL; COMPARATIVE STUDY; DATA BASE; DRUG DESIGN; DRUG SCREENING; METHODOLOGY; STATISTICAL ANALYSIS; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ARTIFICIAL INTELLIGENCE; DATA INTERPRETATION, STATISTICAL; DATABASES; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; MODELS, CHEMICAL; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 33646238677     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci0505426     Document Type: Conference Paper

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