Inhibitors of PIM-1 kinase: A computational analysis of the binding free energies of a range of imidazo [1,2-b] Pyridazines

Journal of Chemical Information and Modeling

Volumn 50, Issue 3, 2010, Pages 368-379

  Doudou, Slimane ^a   Sharma, Raman ^a   Henchman, Richard H ^a   Sheppard, David W ^a,b   Burton, Neil A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b BioFocus DPI   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; COMPUTATIONAL METHODS; ENZYMES; FREE ENERGY; MOLECULAR DYNAMICS; PLASMA INTERACTIONS;

BINDING FREE ENERGY; COMPUTATIONAL ANALYSIS; IMPORTANT FEATURES; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL OF MEAN FORCE; RELATIVE ACTIVITIES; RELATIVE FREE ENERGY; UMBRELLA SAMPLING;

BINDING ENERGY;

LIGAND; PROTEIN KINASE PIM 1; PYRIDAZINE DERIVATIVE;

ARTICLE; BINDING SITE; CHEMISTRY; DRUG ANTAGONISM; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PROTEIN BINDING; THERMODYNAMICS;

BINDING SITES; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTO-ONCOGENE PROTEINS C-PIM-1; PYRIDAZINES; THERMODYNAMICS;

EID: 77949855645     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9003514     Document Type: Article

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