Combining pharmacophore search, automated docking, and molecular dynamics simulations as a novel strategy for flexible docking. Proof of concept: Docking of arginine-glycine-aspartic acid-like compounds into the α vβ3 binding site

Journal of Medicinal Chemistry

Volumn 47, Issue 17, 2004, Pages 4178-4187

  Moitessier, Nicolas ^a,b   Henry, Christophe ^a   Maigret, Bernard ^a   Chapleur, Yves ^a  

^a NANCY UNIVERSITÉ   (France)

^b MCGILL UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APOPROTEIN; ARGININE; ARGINYLGLYCYLASPARTIC ACID; ASPARTIC ACID; GLYCINE; PROTEIN INHIBITOR; PSEUDOPEPTIDE; RECEPTOR BLOCKING AGENT; VITRONECTIN RECEPTOR;

ACCURACY; ARTICLE; AUTODOCK METHOD; AUTOMATED DOCKING; AUTOMATION; BINDING SITE; COMPARATIVE MOLECULAR FIELD ANALYSIS; CRYSTAL STRUCTURE; DOCK METHOD; DRUG DESIGN; DRUG RECEPTOR BINDING; DRUG STRUCTURE; FLEXIBLE DOCKING; FLEXX METHOD; HYBRID; MOLECULAR DYNAMICS; MOLECULAR MODEL; PHARMACOPHORE; PROTEIN CONFORMATION; VALIDATION PROCESS;

APOPROTEINS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; INTEGRIN ALPHAVBETA3; LIGANDS; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; OLIGOPEPTIDES; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 3843077630     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm0311386     Document Type: Article

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