Characterization of an inhibitory dynamic pharmacophore for the ERCC1-XPA interaction using a combined molecular dynamics and virtual screening approach

Journal of Molecular Graphics and Modelling

Volumn 28, Issue 2, 2009, Pages 113-130

  Barakat, Khaled H ^a   Torin Huzil, J ^a   Luchko, Tyler ^a   Jordheim, Lars ^b   Dumontet, Charles ^b   Tuszynski, Jack ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

^b UNIVERSITÉ LYON 1   (France)

Author keywords

Clustering; DrugBank; ERCC1; NCI dtp database; Pharmacophore; UCN01; Virtual screening; XPA

Indexed keywords

CLUSTERING; DRUGBANK; ERCC1; NCI DTP DATABASE; PHARMACOPHORE; UCN01; VIRTUAL SCREENING; XPA;

BINDING ENERGY; BINDING SITES; CHEMOTHERAPY; COORDINATION REACTIONS; DNA; GENES; MOLECULAR DYNAMICS; NUCLEIC ACIDS; NUCLEOTIDES; PHARMACODYNAMICS; STRATEGIC PLANNING;

PLATINUM COMPOUNDS;

7 HYDROXYSTAUROSPORINE; CISPLATIN; EXCISION REPAIR CROSS COMPLEMENTING PROTEIN 1; XERODERMA PIGMENTOSUM GROUP A PROTEIN;

ARTICLE; COMPUTER SIMULATION; DNA DAMAGE; DNA REPAIR; MOLECULAR DYNAMICS; PHARMACOPHORE; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN EXPRESSION; PROTEIN INTERACTION; SCREENING; UPREGULATION;

ANTINEOPLASTIC AGENTS; BINDING SITES; CISPLATIN; DNA-BINDING PROTEINS; ENDONUCLEASES; HUMANS; MOLECULAR DYNAMICS SIMULATION; NEOPLASMS; PRINCIPAL COMPONENT ANALYSIS; PROTEIN BINDING; XERODERMA PIGMENTOSUM GROUP A PROTEIN;

EID: 70349303452     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2009.04.009     Document Type: Article

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