A virtual active compound produced from the negative image of a ligand-binding pocket, and its application to in-silico drug screening

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 4, 2006, Pages 237-248

  Fukunishi, Yoshifumi ^a   Kubota, Satoru ^b   Kanai, Chisato ^b   Nakamura, Haruki ^a,c  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b Japan Biological Information Research Center   (Japan)

^c OSAKA UNIVERSITY   (Japan)

Author keywords

Database enrichment; Docking score; Flexible docking; Negative image; Receptor ligand docking; Virtual atom; Virtual compound; Virtual screening

Indexed keywords

ATOMS; LIGANDS;

BINDING POCKETS; DATABASE ENRICHMENT; DOCKING SCORE; FLEXIBLE DOCKING; LIGAND BINDING; NEGATIVE IMAGE; RECEPTOR-LIGAND DOCKING; VIRTUAL ATOM; VIRTUAL COMPOUND; VIRTUAL SCREENING;

PROTEINS;

CARBON; DRUG;

ARTICLE; ATOM; COMPUTER ANALYSIS; COMPUTER MODEL; COMPUTER PROGRAM; DRUG PROTEIN BINDING; DRUG SCREENING; LIGAND BINDING; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; PROTEIN DATABASE; PROTEIN DETERMINATION; PROTEIN INTERACTION; PROTEIN STRUCTURE; PROTEIN TARGETING; SCORING SYSTEM; STRUCTURE ANALYSIS; VIRTUAL REALITY;

EID: 33748257987     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9047-1     Document Type: Article

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