Virtual screening using a conformationally flexible target protein: Models for ligand binding to p38α MAPK

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 4, 2012, Pages 409-423

  Vinh, Natalie B ^a   Simpson, Jamie S ^a   Scammells, Peter J ^a   Chalmers, David K ^a  

^a MONASH UNIVERSITY   (Australia)

Author keywords

Enrichment; Ensemble docking; P38 Mitogen activated protein kinase; Protein flexibility; Receiver operating characteristic (ROC) curves; Virtual screening

Indexed keywords

DIGITAL LIBRARIES; PROTEINS;

ACTIVATED PROTEINS; ENRICHMENT; ENRICHMENT FACTORS; ENSEMBLE DOCKING; P38ΑMITOGEN-ACTIVATED PROTEIN KINASE; PROTEIN FLEXIBILITY; PROTEIN KINASE; RECEIVER OPERATING CHARACTERISTIC CURVES; RECEIVER OPERATING CHARACTERISTICS; VIRTUAL SCREENING;

SINGLE CRYSTALS;

2 (4 FLUOROPHENYL) 5 (4 METHYLSULFINYLPHENYL) 3 (4 PYRIDYL)PYRROLE; 4 (4 FLUOROPHENYL) 2 (4 METHYLSULFINYLPHENYL) 5 (4 PYRIDYL)IMIDAZOLE; 4 [4 (4 FLUOROPHENYL) 1 (3 PHENYLPROPYL) 5 (4 PYRIDINYL) 1H IMIDAZOL 2 YL] 3 BUTYN 1 OL; 5 (2 AMINO 4 PYRIMIDINYL) 4 (4 FLUOROPHENYL) 1 (4 PIPERIDINYL)IMIDAZOLE; 5 (4 PYRIDINYL) 4 (4 FLUOROPHENYL) 1 (3 MORPHOLINOPROPYL)IMIDAZOLE; 5 (4 PYRIDINYL) 4 (4 FLUOROPHENYL) 1 (4 PIPERIDINYL)IMIDAZOLE; 6 AMINO 2 (4 FLUOROPHENYL) 4 METHOXY 3 (4 PYRIDYL) 1H PYRROLO[2,3 B]PYRIDINE; MITOGEN ACTIVATED PROTEIN KINASE 14; MITOGEN ACTIVATED PROTEIN KINASE P38 INHIBITOR; ML 3163; ML 3375; RWJ 67671; SB 216385; SB 216995; SB 218655; SB 226882; SB 242235; UNCLASSIFIED DRUG;

ARTICLE; CRYSTAL STRUCTURE; DRUG BINDING SITE; DRUG MECHANISM; DRUG PROTEIN BINDING; DRUG SCREENING; DRUG TARGETING; ENZYME INHIBITION; ENZYME STRUCTURE; IC 50; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR MODEL; PRIORITY JOURNAL; PROCESS DEVELOPMENT; PROTEIN CONFORMATION; STRUCTURAL HOMOLOGY; STRUCTURE ACTIVITY RELATION; VIRTUAL REALITY; VIRTUAL SCREENING;

EID: 84863108482     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9569-7     Document Type: Article

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