Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 5, 1997, Pages 425-445

  Eldridge, Matthew D ^a,b   Murray, Christopher W ^a   Auton, Timothy R ^a   Paolini, Gaia V ^a,c   Mee, Roger P ^a  

^a Proteus Molecular Design Ltd   (United Kingdom)

^b WELLCOME TRUST SANGER INSTITUTE   (United Kingdom)

^c UNIVERSITY OF LIVERPOOL   (United Kingdom)

Author keywords

Binding affinity prediction; De novo molecular design; Empirical scoring function; Protein ligand complexes

Indexed keywords

BINDING ENERGY; COMPLEXATION; FREE ENERGY; LIGANDS; PROTEINS;

BINDING AFFINITIES; BINDING AFFINITY PREDICTION; DE NOVO MOLECULAR DESIGN; EMPIRICAL SCORING FUNCTION; FREE ENERGY OF BINDING; MOLECULAR DESIGN; PROTEIN-LIGAND COMPLEXES; RECEPTOR COMPLEX; SCORING FUNCTIONS; SIMPLE++;

HYDROGEN BONDS;

LIGAND; PROTEIN; PROTEINASE;

ARTICLE; BINDING SITE; CHEMISTRY; COMPUTER PROGRAM; DRUG DESIGN; PROTEIN BINDING; REGRESSION ANALYSIS; THERMODYNAMICS;

BINDING SITES; DRUG DESIGN; ENDOPEPTIDASES; LIGANDS; PROTEIN BINDING; PROTEINS; REGRESSION ANALYSIS; SOFTWARE; THERMODYNAMICS;

EID: 0031226772     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007996124545     Document Type: Article

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