Evaluation of machine-learning methods for ligand-based virtual screening

Journal of Computer-Aided Molecular Design

Volumn 21, Issue 1-3, 2007, Pages 53-62

  Chen, Beining ^a   Harrison, Robert F ^a   Papadatos, George ^a   Willett, Peter ^a   Wood, David J ^a   Lewell, Xiao Qing ^b   Greenidge, Paulette ^c   Stiefl, Nikolaus ^c  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b GLAXOSMITHKLINE   (United Kingdom)

^c NOVARTIS PHARMA AG   (Switzerland)

Author keywords

Group fusion; Kernel discrimination; Ligand based virtual screening; Machine learning; Naive Bayesian classifier; Similarity searching; Virtual screening

Indexed keywords

ARTIFICIAL INTELLIGENCE; BARIUM COMPOUNDS; E-LEARNING; LEARNING SYSTEMS; MOLECULES;

GROUP FUSION; KERNEL DISCRIMINATIONS; LIGAND-BASED VIRTUAL SCREENING; MACHINE LEARNING METHODS; MACHINE-LEARNING; NAIVE BAYESIAN CLASSIFIER; SCREENING PERFORMANCE; SIMILARITY SEARCHING; VIRTUAL SCREENING;

LIGANDS;

ANGIOTENSIN 1 RECEPTOR ANTAGONIST; DOPAMINE 2 RECEPTOR BLOCKING AGENT; LIGAND; PROSTAGLANDIN SYNTHASE INHIBITOR; PROTEIN KINASE INHIBITOR; PROTEINASE INHIBITOR; RENIN INHIBITOR; SEROTONIN 1A AGONIST; SEROTONIN 3 ANTAGONIST; SEROTONIN UPTAKE INHIBITOR; SUBSTANCE P ANTAGONIST; THROMBIN INHIBITOR;

ARTICLE; BAYESIAN LEARNING; COMPUTER AIDED DESIGN; COMPUTER ANALYSIS; COMPUTER PROGRAM; DRUG SCREENING; DRUG STRUCTURE; INFORMATION RETRIEVAL; KERNEL METHOD; MACHINE LEARNING; MATHEMATICAL ANALYSIS; PRIORITY JOURNAL; PROTEIN STRUCTURE; STRUCTURE ACTIVITY RELATION; VIRTUAL REALITY;

EID: 33947245022     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9096-5     Document Type: Article

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