Multiple structures for virtual ligand screening: Defining binding site properties-based criteria to optimize the selection of the query

Journal of Chemical Information and Modeling

Volumn 53, Issue 2, 2013, Pages 293-311

  Ben Nasr, Nesrine ^a   Guillemain, Hélene ^a   Lagarde, Nathalie ^a   Zagury, Jean Francois ^a   Montes, Matthieu ^a  

^a University of Paris Cité   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; BINDING SITES; LIGANDS; SOFTWARE TESTING;

CLOSED STRUCTURES; DOCKING PROGRAMS; ENSEMBLE DOCKING; MULTIPLE STRUCTURES; OPTIMAL PERFORMANCE; OPTIMAL STRUCTURES; SINGLE STRUCTURE; VIRTUAL LIGAND SCREENING;

STRUCTURAL OPTIMIZATION;

LIGAND; PROTEIN;

ARTICLE; BINDING SITE; CHEMISTRY; DRUG DESIGN; HUMAN; METABOLISM; MOLECULAR DOCKING; PROTEIN BINDING; PROTEIN CONFORMATION;

BINDING SITES; DRUG DESIGN; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS;

EID: 84874441507     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3004557     Document Type: Article

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