QM/MM as a tool in fragment based drug discovery. A cross-docking, rescoring study of kinase inhibitors

Journal of Chemical Information and Modeling

Volumn 49, Issue 6, 2009, Pages 1437-1448

  Gleeson, M Paul ^a,c   Gleeson, Duangkamol ^b  

^a GLAXOSMITHKLINE   (United Kingdom)

^b KING MONGKUT'S INSTITUTE OF TECHNOLOGY LADKRABANG   (Thailand)

^c KASETSART UNIVERSITY   (Thailand)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; ENZYME INHIBITION; GOLD;

CROSSDOCKING; DRUG DISCOVERY; HYBRID QM/MM; KINASE INHIBITORS; POTENTIAL BENEFITS; PROTEIN LIGANDS; PROTEIN-LIGAND COMPLEXES; RETRIEVAL RATE;

LIGANDS;

LIGAND; PROTEIN KINASE INHIBITOR;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG DEVELOPMENT; METHODOLOGY; QUANTUM THEORY;

DRUG DISCOVERY; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN KINASE INHIBITORS; QUANTUM THEORY;

EID: 67650149263     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900022h     Document Type: Article

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