Molecular dynamics simulation study and molecular docking descriptors in structure-based QSAR on acetylcholinesterase (AChE) inhibitors

SAR and QSAR in Environmental Research

Volumn 24, Issue 9, 2013, Pages 773-794

  Gharaghani, S ^a   Khayamian, T ^a   Ebrahimi, M ^a  

^a ISFAHAN UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

AChE; docking; drug design; molecular dynamics simulation; QSAR

Indexed keywords

COMPUTATIONAL CHEMISTRY; ENZYMES; HYDROPHOBICITY; MOLECULAR GRAPHICS; MOLECULAR MODELING;

ACETYLCHOLINESTERASE; ACETYLCHOLINESTERASE INHIBITORS; DESCRIPTORS; DOCKING; DRUG DESIGN; DYNAMICS SIMULATION; MOLECULAR DYNAMIC SIMULATION; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; SIMULATION STUDIES; STRUCTURE-BASED;

MOLECULAR DYNAMICS;

ACETYLCHOLINESTERASE; CHOLINESTERASE INHIBITOR;

ARTICLE; CHEMISTRY; DRUG SCREENING; ISOLATION AND PURIFICATION; METABOLISM; METHODOLOGY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ACETYLCHOLINESTERASE; CHOLINESTERASE INHIBITORS; DRUG EVALUATION, PRECLINICAL; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84882689380     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/1062936X.2013.792877     Document Type: Article

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