ALiBERO: Evolving a team of complementary pocket conformations rather than a single leader

Journal of Chemical Information and Modeling

Volumn 52, Issue 10, 2012, Pages 2705-2714

  Rueda, Manuel ^a   Totrov, Max ^b   Abagyan, Ruben ^a  

^a UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

^b MOLSOFT LLC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ITERATIVE METHODS; LITHIUM COMPOUNDS; MONTE CARLO METHODS;

COMBINATORIAL SEARCH; COMPUTATIONAL TOOLS; CONFORMATIONAL CHANGE; DESIGN AND IMPLEMENTATIONS; HUMAN ESTROGEN RECEPTORS; NORMAL MODE ANALYSIS; SAMPLING SELECTIONS; VIRTUAL SCREENING;

LIGANDS;

ESTROGEN RECEPTOR ALPHA; ESTROGEN RECEPTOR ALPHA, HUMAN; LIGAND;

ALGORITHM; ARTICLE; BINDING SITE; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; DRUG POTENTIATION; MOLECULAR DOCKING; MOLECULAR LIBRARY; MONTE CARLO METHOD; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; ESTROGEN RECEPTOR ALPHA; LIGANDS; MOLECULAR DOCKING SIMULATION; MONTE CARLO METHOD; PROTEIN BINDING; PROTEIN CONFORMATION; SMALL MOLECULE LIBRARIES; THERMODYNAMICS;

EID: 84867760558     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3001088     Document Type: Article

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