Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model

Journal of Computer-Aided Molecular Design

Volumn 12, Issue 5, 1998, Pages 503-519

  Murray, Christopher W ^a   Auton, Timothy R ^a   Eldridge, Matthew D ^a,b  

^a Proteus Molecular Design Ltd   (United Kingdom)

^b WELLCOME TRUST SANGER INSTITUTE   (United Kingdom)

Author keywords

Bayesian regression; Binding affinity prediction; De novo molecular design; Protein ligand complexes; QSAR

Indexed keywords

BINDING ENERGY; CHEMICAL ANALYSIS; COMPLEXATION; COMPUTATIONAL CHEMISTRY; LIGANDS; MOLECULAR GRAPHICS; REGRESSION ANALYSIS; STATISTICAL TESTS;

BAYESIAN REGRESSION; BINDING AFFINITIES; BINDING AFFINITY PREDICTION; DE NOVO MOLECULAR DESIGN; LIGAND-RECEPTOR BINDING; MOLECULAR DESIGN; PERFORMANCE; PROTEIN-LIGAND COMPLEXES; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; SCORING FUNCTIONS;

FORECASTING;

CELL SURFACE RECEPTOR; LIGAND; SERINE PROTEINASE;

ARTICLE; BAYES THEOREM; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; PROTEIN BINDING; REGRESSION ANALYSIS; STRUCTURE ACTIVITY RELATION;

BAYES THEOREM; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; RECEPTORS, CELL SURFACE; REGRESSION ANALYSIS; SERINE ENDOPEPTIDASES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0032153192     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008040323669     Document Type: Article

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