Synergistic use of compound properties and docking scores in neural network modeling of CYP2D6 binding: Predicting affinity and conformational sampling

Journal of Chemical Information and Modeling

Volumn 46, Issue 6, 2006, Pages 2698-2708

  Bazeley, Peter S ^a   Prithivi, Sridevi ^a   Struble, Craig A ^a   Povinelli, Richard J ^b   Sem, Daniel S ^a,c,d  

^a MARQUETTE UNIVERSITY   (United States)

^b Marquette University   (United States)

^c Marquette University   (United States)

^d NONE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; ENZYMES; MATHEMATICAL MODELS; SAMPLING; SIMULATED ANNEALING; STRUCTURE (COMPOSITION);

COMPOUND PROPERTIES; CONFORMATIONAL SAMPLING; DOCKING SCORES; SYNERGISTIC USE;

NEURAL NETWORKS;

CYTOCHROME P450 2D6; LIGAND;

ALGORITHM; ARTICLE; ARTIFICIAL NEURAL NETWORK; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; DRUG DESIGN; DRUG POTENTIATION; HUMAN; METHODOLOGY; PHARMACEUTICS; PROTEIN BINDING; PROTEIN CONFORMATION;

ALGORITHMS; BINDING SITES; CHEMISTRY, PHARMACEUTICAL; CYTOCHROME P-450 CYP2D6; DRUG DESIGN; DRUG SYNERGISM; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NEURAL NETWORKS (COMPUTER); PROTEIN BINDING; PROTEIN CONFORMATION; SOFTWARE; TECHNOLOGY, PHARMACEUTICAL;

EID: 33845772311     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci600267k     Document Type: Article

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