Including tightly-bound water molecules in de novo drug design. exemplification through the in silico generation of poly(ADP-ribose)polymerase ligands

Journal of Chemical Information and Modeling

Volumn 45, Issue 3, 2005, Pages 624-633

  García Sosa, Alfonso T ^a,d   Firth Clark, Stuart ^b   Mancera, Ricardo L ^c  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b De Novo Pharmaceuticals   (United Kingdom)

^c CURTIN UNIVERSITY   (Australia)

^d Mayo Clinic   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; ENZYMES; HYDROGEN BONDS; MOLECULAR STRUCTURE; MOLECULES; SILICA;

LIGAND BINDING; LIGAND MOLECULES; MOLECULAR BINDING; WATER MOLECULES;

DRUG PRODUCTS;

LIGAND; NICOTINAMIDE ADENINE DINUCLEOTIDE ADENOSINE DIPHOSPHATE RIBOSYLTRANSFERASE; WATER;

ARTICLE; CHEMISTRY; DRUG DESIGN; ENZYME ACTIVE SITE; METABOLISM;

CATALYTIC DOMAIN; DRUG DESIGN; LIGANDS; POLY(ADP-RIBOSE) POLYMERASES; WATER;

EID: 20444381685     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci049694b     Document Type: Article

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