Virtual screening filters for the design of type II p38 MAP kinase inhibitors: A fragment based library generation approach

Journal of Molecular Graphics and Modelling

Volumn 34, Issue , 2012, Pages 89-100

  Badrinarayan, Preethi ^a   Sastry, G Narahari ^a  

^a INDIAN INSTITUTE OF CHEMICAL TECHNOLOGY   (India)

Author keywords

Fragment based drug design; Kinase; p38 MAP; Specificity; Virtual screening filters

Indexed keywords

BINDING INTERACTION; BINDING MODES; CHEMOTYPES; DATA SETS; DOCKING METHODS; DRUG DESIGN; FILTERING PROCEDURES; KINASE; KINASE INHIBITORS; LIBRARY GENERATION; MAP KINASE; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN DATA BANK; SPECIFICITY; STRUCTURAL VARIATIONS; SUB-STRUCTURES; TYPE II; UREA LINKERS; VIRTUAL SCREENING;

BINDING ENERGY; CONFORMATIONS; DESIGN; DIGITAL LIBRARIES; DOCKING; MOLECULAR DYNAMICS; UREA;

ENZYMES;

MITOGEN ACTIVATED PROTEIN KINASE P38 INHIBITOR; UREA;

ARTICLE; FILTER; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN DATA BANK; PROTEIN STRUCTURE; VIRTUAL SCREENING FILTER;

ALLOSTERIC REGULATION; ALLOSTERIC SITE; AMINO ACID MOTIFS; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; HUMANS; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; P38 MITOGEN-ACTIVATED PROTEIN KINASES; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; SMALL MOLECULE LIBRARIES;

EID: 84856481598     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2011.12.009     Document Type: Article

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