Virtual screening of PRK1 inhibitors: Ensemble docking, rescoring using binding free energy calculation and QSAR model development

Journal of Chemical Information and Modeling

Volumn 54, Issue 1, 2014, Pages 138-150

  Slynko, Inna ^a   Scharfe, Michael ^a   Rumpf, Tobias ^b   Eib, Julia ^b   Metzger, Eric ^c   Schüle, Roland ^c   Jung, Manfred ^b   Sippl, Wolfgang ^a  

^a MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

^b UNIVERSITY OF FREIBURG   (Germany)

^c UNIVERSITY OF FREIBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BIOACTIVITY; COMPUTATIONAL CHEMISTRY; CRYSTAL STRUCTURE; DISEASES; ENZYMES; FREE ENERGY; MOLECULAR GRAPHICS;

ANDROGEN RECEPTORS; BINDING FREE ENERGY; BIOLOGICAL CHARACTERIZATION; POTENTIAL DRUG TARGETS; PROTEIN FLEXIBILITY; PROTEIN KINASE C; SCORING FUNCTIONS; VIRTUAL SCREENING;

BINDING ENERGY;

PROTEIN KINASE C; PROTEIN KINASE INHIBITOR; PROTEIN KINASE N;

ANTAGONISTS AND INHIBITORS; BINDING SITE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER INTERFACE; COMPUTER PROGRAM; DRUG DATABASE; DRUG SCREENING; ENZYMOLOGY; HUMAN; MALE; MOLECULAR DYNAMICS; PROCEDURES; PROSTATIC NEOPLASMS; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICS AND NUMERICAL DATA; STRUCTURAL HOMOLOGY; VALIDATION STUDY;

BINDING SITES; COMPUTATIONAL BIOLOGY; DATABASES, PHARMACEUTICAL; DRUG EVALUATION, PRECLINICAL; HUMANS; MALE; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROSTATIC NEOPLASMS; PROTEIN CONFORMATION; PROTEIN KINASE C; PROTEIN KINASE INHIBITORS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOFTWARE; STRUCTURAL HOMOLOGY, PROTEIN; USER-COMPUTER INTERFACE;

EID: 84893425548     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400628q     Document Type: Article

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