Library design using BCUT chemistry-space descriptors and multiple four-point pharmacophore fingerprints: Simultaneous optimization and structure-based diversity

Journal of Molecular Graphics and Modelling

Volumn 18, Issue 4-5, 2000, Pages 438-451

  Mason, Jonathan S ^a   Beno, Brett R ^a  

^a BRISTOL MYERS SQUIBB   (United States)

Author keywords

BCUT descriptors; Chem X; DiR; Library design; Pharmacophore fingerprints; Protein site fingerprints; Simulated annealing optimization; Structure based diversity

Indexed keywords

CONDENSATION REACTIONS; DRUG THERAPY; MOLECULAR GRAPHICS; COMBINATORIAL MATHEMATICS; COMPUTER SYSTEMS PROGRAMMING; CONSTRAINT THEORY; DATABASE SYSTEMS; PROTEINS; SIMULATED ANNEALING;

COMBINATORIAL LIBRARY DESIGN; MOLECULAR DIVERSITY; PHARMACOPHORE FINGERPRINTS;

BIOCHEMICAL ENGINEERING; MOLECULAR DYNAMICS;

REAGENT; SERINE PROTEINASE;

ARTICLE; COMBINATORIAL CHEMISTRY; COMPUTER AIDED DESIGN; CONFORMATIONAL TRANSITION; MOLECULAR MODEL; PHARMACOPHORE; PRIORITY JOURNAL; PROTEIN BINDING; SCREENING; SIMULATION; STRUCTURE ACTIVITY RELATION;

BINDING SITES; COMBINATORIAL CHEMISTRY TECHNIQUES; COMPUTER GRAPHICS; COMPUTER SIMULATION; DRUG DESIGN; FACTOR XA; INDICATORS AND REAGENTS; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN BINDING;

EID: 0034351497     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(00)00073-5     Document Type: Article

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