Construction of 4D-QSAR models for use in the design of novel p38-MAPK inhibitors

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 6, 2005, Pages 385-400

  Romeiro, Nelilma Correia ^a,b   Albuquerque, Magaly Girão ^a   de Alencastro, Ricardo Bicca ^a   Ravi, Malini ^b   Hopfinger, Anton J ^b  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^b UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

Author keywords

4D QSAR; Anti inflammatory drugs; Inflammation; p38 MAPK; Pyridinyl imidazole; SB 203580

Indexed keywords

COMPUTATIONAL CHEMISTRY; GENETIC ALGORITHMS; LEAST SQUARES APPROXIMATIONS; MOLECULAR DYNAMICS; MOLECULAR GRAPHICS;

4D-QSAR; ANTI-INFLAMMATORY DRUGS; BEST MODEL; IMIDAZOL; INFLAMMATION; P38 MITOGEN-ACTIVATED PROTEIN KINASE; PROTEIN KINASE INHIBITORS; PYRIDINYL-IMIDAZOLE; QSAR MODEL; SB-203580;

CONFORMATIONS;

AMINE; ANTIINFLAMMATORY AGENT; BENZYL DERIVATIVE; IMIDAZOLE; LIGAND; MITOGEN ACTIVATED PROTEIN KINASE; MITOGEN ACTIVATED PROTEIN KINASE INHIBITOR; PYRIMIDINE DERIVATIVE; SYNAPTOPHYSIN; SYNAPTOPHYSIN INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; COMPUTER SIMULATION; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; DRUG CONFORMATION; DRUG DESIGN; DRUG STRUCTURE; GENETIC ALGORITHM; MOLECULAR DYNAMICS; MOLECULAR MODEL; PHARMACOPHORE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; TEMPERATURE; VALIDATION PROCESS;

EID: 27744576254     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-7927-4     Document Type: Article

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