Comprehensive 3D-QSAR and binding mode of BACE-1 inhibitors using R-group search and molecular docking

Journal of Molecular Graphics and Modelling

Volumn 45, Issue , 2013, Pages 65-83

  Huang, Dandan ^a   Liu, Yonglan ^a   Shi, Bozhi ^a   Li, Yueting ^a   Wang, Guixue ^a   Liang, Guizhao ^a  

^a CHONGQING UNIVERSITY   (China)

Author keywords

BACE 1; CoMFA; Molecular docking; Quantitative structure activity relationship; Topomer; Topomer search

Indexed keywords

BACE-1; COMFA; MOLECULAR DOCKING; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; TOPOMER; TOPOMER SEARCH;

BINDING ENERGY; ENZYMES; GLYCOPROTEINS; MOLECULAR GRAPHICS; MOLECULAR MODELING; MOLECULES; THREE DIMENSIONAL;

COMPUTATIONAL CHEMISTRY;

BETA SECRETASE 1; BETA SECRETASE INHIBITOR;

ALZHEIMER DISEASE; ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; DRUG BINDING; DRUG DESIGN; DRUG SCREENING; ENZYME INHIBITION; MOLECULAR DOCKING; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

RUMEX;

BACE-1; MOLECULAR DOCKING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TOPOMER COMFA; TOPOMER SEARCH;

AMYLOID PRECURSOR PROTEIN SECRETASES; ASPARTIC ACID ENDOPEPTIDASES; BINDING SITES; DRUG DESIGN; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; MOLECULAR STRUCTURE; PROTEASE INHIBITORS; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84883141147     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2013.08.003     Document Type: Article

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