Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs

Journal of Computer-Aided Molecular Design

Volumn 12, Issue 4, 1998, Pages 309-

  Böhm, Hans Joachim ^a,b  

^a BASF SE   (Germany)

^b F HOFFMANN LA ROCHE LTD   (Switzerland)

Author keywords

De novo design; Protein ligand interactions; Scoring functions

Indexed keywords

APPLICATION PROGRAMS; BINDING ENERGY; COMPLEXATION; FREE ENERGY; HYDROGEN BONDS; INFORMATION RETRIEVAL; MOLECULES; PROTEINS; SEARCH ENGINES;

3D DATABASE; 3D STRUCTURE; BINDING CONSTANT; BINDING-SITES; DATABASE SEARCHES; DE NOVO DESIGN; PROTEIN LIGANDS; PROTEIN-LIGAND COMPLEXES; PROTEIN-LIGAND INTERACTIONS; SCORING FUNCTIONS;

LIGANDS;

LIGAND; PROTEIN;

BINDING SITE; CHEMISTRY; COMPUTER AIDED DESIGN; COMPUTER PROGRAM; DRUG DESIGN; ELECTRICITY; FACTUAL DATABASE; HYDROGEN BOND; KINETICS; METABOLISM; REVIEW; THERMODYNAMICS;

BINDING SITES; COMPUTER-AIDED DESIGN; DATABASES, FACTUAL; DRUG DESIGN; ELECTROSTATICS; HYDROGEN BONDING; KINETICS; LIGANDS; PROTEINS; SOFTWARE; THERMODYNAMICS;

EID: 0032112137     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/a:1007999920146     Document Type: Article

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