Comparative virtual screening and novelty detection for NMDA-Glycine B antagonists

Journal of Computer-Aided Molecular Design

Volumn 23, Issue 12, 2009, Pages 869-881

  Krueger, Bjoern A ^a,b   Weil, Tanja ^c   Schneider, Gisbert ^a  

^a GOETHE UNIVERSITY   (Germany)

^b MERZ PHARMACEUTICALS GMBH   (Germany)

^c NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

Bayesian classifier; Docking; Drug discovery; Machine learning; Molecular shape; N Methyl d Aspartate receptor; Novelty detection; Pharmacophore; Structure activity relationship

Indexed keywords

ARTIFICIAL INTELLIGENCE; BINDING SITES; CHEMICAL DETECTION; COMPUTATIONAL CHEMISTRY; COMPUTATIONAL METHODS; LEARNING SYSTEMS; MOLECULAR GRAPHICS; PHARMACODYNAMICS; SCAFFOLDS;

ASPARTATE RECEPTORS; BAYESIAN CLASSIFIER; DOCKING; DRUG DISCOVERY; MACHINE-LEARNING; MOLECULAR SHAPES; N-METHYL-D-ASPARTATE; N-METHYL-D-ASPARTATE RECEPTOR; NOVELTY DETECTION; PHARMACOPHORES; STRUCTURE-ACTIVITY RELATIONSHIPS;

AMINO ACIDS;

GLYCINE; GLYCINE RECEPTOR ANTAGONIST; N METHYL DEXTRO ASPARTIC ACID RECEPTOR; N METHYL DEXTRO ASPARTIC ACID RECEPTOR BLOCKING AGENT; STRYCHNINE;

ARTICLE; AUTOMATION; BAYESIAN LEARNING; CONTROLLED STUDY; DRUG BINDING SITE; DRUG DESIGN; DRUG DETERMINATION; DRUG RECEPTOR BINDING; DRUG SCREENING; DRUG STRUCTURE; INTERMETHOD COMPARISON; MACHINE LEARNING; MATHEMATICAL COMPUTING; MOLECULAR DOCKING; PHARMACOPHORE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; VALIDATION STUDY; VIRTUAL REALITY;

EID: 76449114766     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-009-9304-1     Document Type: Article

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