Quantum mechanical pairwise decomposition analysis of protein kinase b inhibitors: Validating a new tool for guiding drug design

Journal of Chemical Information and Modeling

Volumn 50, Issue 4, 2010, Pages 651-661

  Zhang, Xiaohua ^a   Gibbs, Alan C ^b   Reynolds, Charles H ^b,c   Peters, Martin B ^a,d   Westerhoff, Lance M ^a  

^a QUANTUMBIO INC   (United States)

^b JOHNSON AND JOHNSON PHARMACEUTICAL RESEARCH AND DEVELOPMENT   (United States)

^c Ansaris   (United States)

^d TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEXATION; ENZYMES; HAMILTONIANS; LEAST SQUARES APPROXIMATIONS; LIGANDS; QUANTUM THEORY;

BINDING ENERGY ANALYSIS; DECOMPOSITION ANALYSIS; INTERACTION ENERGIES; PARTIAL LEAST SQUARES ANALYSIS; PROTEIN-LIGAND COMPLEXES; STATISTICAL CRITERION; STRUCTURE BASED DRUG DESIGNS; STRUCTURE-ACTIVITY RELATIONSHIPS;

STRUCTURAL DESIGN;

LIGAND; PROTEIN KINASE B; PROTEIN KINASE INHIBITOR;

AMINO ACID SEQUENCE; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; METABOLISM; MOLECULAR GENETICS; PROTEIN CONFORMATION; QUANTUM THEORY; REGRESSION ANALYSIS; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS; VALIDATION STUDY;

AMINO ACID SEQUENCE; DRUG DESIGN; LEAST-SQUARES ANALYSIS; LIGANDS; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; PROTO-ONCOGENE PROTEINS C-AKT; QUANTUM THEORY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 77951997313     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9003333     Document Type: Article

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