Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 2, 1997, Pages 175-192

  Todorov, N P ^a   Dean, P M ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Drug design; Molecular diversity; Penalty function optimization; Simulated annealing

Indexed keywords

GLOBAL OPTIMIZATION; MOLECULES; SCAFFOLDS;

AUTOMATED GENERATION; DE NOVO LIGAND DESIGNS; DRUG DESIGN; FUNCTION OPTIMIZATION; MOLECULAR DIVERSITY; MOLECULAR SCAFFOLDS; OBJECTIVE FUNCTIONS; PENALTY FUNCTION; PENALTY FUNCTION OPTIMIZATION; RING SYSTEMS;

SIMULATED ANNEALING;

DIHYDROFOLATE REDUCTASE; LIGAND; METHOTREXATE;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER AIDED DESIGN; COMPUTER PROGRAM; DRUG DESIGN; ENZYMOLOGY; EVALUATION; LACTOBACILLUS CASEI; METABOLISM;

ALGORITHMS; BINDING SITES; COMPUTER-AIDED DESIGN; DRUG DESIGN; EVALUATION STUDIES; LACTOBACILLUS CASEI; LIGANDS; METHOTREXATE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SOFTWARE; TETRAHYDROFOLATE DEHYDROGENASE;

EID: 0031088353     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008042711516     Document Type: Review

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