Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 6, 2006, Pages 385-394

  Kennewell, Elizabeth A ^a,b   Willett, Peter ^a   Ducrot, Pierre ^c   Luttmann, Claude ^c  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b Sheffield West Primary Care Trust   (United Kingdom)

^c SANOFI   (France)

Author keywords

Bioisostere; Fragment substructure; Ligand protein complex; Protein Data Bank; Shape similarity

Indexed keywords

PROTEINS; X RAY CRYSTALLOGRAPHY;

BIOISOSTERES; CRYSTALLOGRAPHIC DATA; FRAGMENT SUBSTRUCTURE; GEOMETRIC SPACE; HIGH VOLUMES; INTERMOLECULAR INTERACTIONS; LIGAND-PROTEIN COMPLEXES; PROTEIN DATA BANK; SHAPE SIMILARITY; X-RAY CRYSTALLOGRAPHIC STRUCTURES;

LIGANDS;

FUNCTIONAL GROUP; LEAD; LIGAND;

ARTICLE; BIOINFORMATICS; CONTROLLED STUDY; GEOMETRY; LIGAND BINDING; MOLECULAR INTERACTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; PROTEIN BINDING; PROTEIN DATABASE; PROTEIN DETERMINATION; PROTEIN INTERACTION; PROTEIN STRUCTURE; PROTEIN TARGETING; SCORING SYSTEM; STRUCTURE ANALYSIS; X RAY CRYSTALLOGRAPHY;

EID: 33750836761     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9072-0     Document Type: Article

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