Modeling reality for optimal docking of small molecules to biological targets

Current Computer-Aided Drug Design

Volumn 5, Issue 4, 2009, Pages 241-263

  Corbeil, Christopher R ^a   Therrien, Eric ^a   Moitessier, Nicolas ^a  

^a MCGILL UNIVERSITY   (Canada)

Author keywords

Conformational search algorithms; Docking; Flexible rings; Molecular dynamics; Protein flexibility; Water molecules

Indexed keywords

BINDING ENERGY; CONFORMATIONS; LIGANDS; MOLECULES; PROTEINS; SEARCH ENGINES;

BINDING MODES; CONFORMATIONAL SEARCH ALGORITHMS; DOCKING; DOCKING PROGRAMS; FLEXIBLE RING; METAL COORDINATION; PROTEIN FLEXIBILITY; RECEPTOR FLEXIBILITY; SMALL MOLECULES; WATER MOLECULE;

MOLECULAR DYNAMICS;

BINDING SITE; CHROMOSOME STRUCTURE; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; GENETIC ALGORITHM; GEOMETRY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN PROTEIN INTERACTION; REVIEW; SEARCH ENGINE;

EID: 73449113916     PISSN: 15734099     EISSN: None     Source Type: Journal    
DOI: 10.2174/157340909789577856     Document Type: Review

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