Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system

Journal of Medicinal Chemistry

Volumn 44, Issue 21, 2001, Pages 3417-3423

  Pearlman, D A ^a   Charifson, P S ^a  

^a VERTEX PHARMACEUTICALS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MITOGEN ACTIVATED PROTEIN KINASE INHIBITOR;

ARTICLE; CALCULATION; DRUG SCREENING; ENERGY; IC 50; PREDICTION; SCORING SYSTEM; SIMULATION; THERMODYNAMICS;

BENZENE DERIVATIVES; BINDING SITES; ENZYME INHIBITORS; LIGANDS; MITOGEN-ACTIVATED PROTEIN KINASES; P38 MITOGEN-ACTIVATED PROTEIN KINASES; PROTEIN BINDING; PYRIDAZINES; REPRODUCIBILITY OF RESULTS; SULFIDES; THERMODYNAMICS;

EID: 0035846166     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm0100279     Document Type: Article

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