Methods for docking small molecules to macromolecules: A user's perspective. 1. The theory

Current Pharmaceutical Design

Volumn 20, Issue 20, 2014, Pages 3338-3359

  Weill, Nathanael ^a   Therrien, Eric ^a,b   Campagna Slater, Valérie ^a   Moitessier, Nicolas ^a  

^a MCGILL UNIVERSITY   (Canada)

^b Molecular Forecaster Inc   (Canada)

Author keywords

Bridging water molecules; Docking algorithm; Protein flexibility; Scoring function; Structure based drug design; Virtual screening

Indexed keywords

LIGAND; PROTEIN; MACROMOLECULE; MOLECULAR LIBRARY;

ARTICLE; BIOLOGICAL ACTIVITY; COMBINATORIAL LIBRARY; DATA BASE; ENERGY; FORCE; GENETIC ALGORITHM; HYDROGEN BOND; MACROMOLECULE; MOLECULAR DOCKING; MOLECULE; PRIORITY JOURNAL; PROTEIN STRUCTURE; PROTON TRANSPORT; SOLVATION; STATIC ELECTRICITY; TAUTOMER; TAUTOMERIZATION; WATER TREATMENT; ANTAGONISTS AND INHIBITORS; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; MOLECULAR LIBRARY; PHARMACOLOGY;

LIGANDS; MACROMOLECULAR SUBSTANCES; MODELS, MOLECULAR; PROTEINS; SMALL MOLECULE LIBRARIES;

EID: 84903745256     PISSN: 13816128     EISSN: 18734286     Source Type: Journal    
DOI: 10.2174/13816128113199990605     Document Type: Article

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