De novo ligand design with explicit water molecules: An application to bacterial neuraminidase

Journal of Computer-Aided Molecular Design

Volumn 16, Issue 7, 2002, Pages 479-499

  Mancera, Ricardo L ^a  

^a De Novo Pharmaceuticals Ltd   (United Kingdom)

Author keywords

De novo drug design; Hydration; Ligand protein interactions; Neuraminidase; Structure generation; Water molecules; X ray crystal structures

Indexed keywords

BINDING SITES; CRYSTAL STRUCTURE; DESIGN; HYDROGEN; LIGANDS; MOLECULES; PROTEINS;

BINDING-SITES; DE NOVO DRUG DESIGN; DE NOVO LIGAND DESIGNS; DESIGN METHOD; DRUG DESIGN; LIGAND-PROTEIN INTERACTION; NEURAMINIDASE; STRUCTURE GENERATION; WATER MOLECULE; X RAY CRYSTAL STRUCTURES;

HYDROGEN BONDS;

BACTERIAL ENZYME; LIGAND; SIALIDASE; WATER;

BINDING SITE; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG DESIGN; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN INTERACTION; REVIEW; SALMONELLA TYPHIMURIUM; WATER STRUCTURE; X RAY CRYSTALLOGRAPHY;

EID: 0036663528     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1021273501447     Document Type: Review

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