Systematic placement of structural water molecules for improved scoring of protein-ligand interactions

Protein Engineering, Design and Selection

Volumn 24, Issue 10, 2011, Pages 777-789

  Huggins, David J ^a,b,d   Tidor, Bruce ^a,b,c  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b Massachusetts Institute of Technology Cambridge   (United States)

^c USA   (United States)

^d UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

dead end elimination; inverse molecular design; protein ligand interaction; scoring function; structural water molecules

Indexed keywords

DEAD-END ELIMINATION; MOLECULAR DESIGN; PROTEIN-LIGAND INTERACTIONS; SCORING FUNCTIONS; STRUCTURAL WATER;

BINDING ENERGY; COMPLEXATION; DESIGN; DRUG INTERACTIONS; HYDROGEN; HYDROGEN BONDS; LIGANDS; PROTEINS; WATER TREATMENT;

MOLECULES;

LIGAND;

ARTICLE; BINDING AFFINITY; BINDING SITE; CHEMICAL STRUCTURE; HYDROGEN BOND; MOLECULAR DOCKING; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN INTERACTION; STATIC ELECTRICITY; WATER STRUCTURE;

BINDING SITES; COMPUTER SIMULATION; HYDROGEN BONDING; LIGANDS; PROTEINS; STATIC ELECTRICITY; WATER;

EID: 80052654567     PISSN: 17410126     EISSN: 17410134     Source Type: Journal    
DOI: 10.1093/protein/gzr036     Document Type: Article

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