Retrospective molecular docking study of WY-25105 ligand to β-secretase and bias of the three-dimensional structure flexibility

Journal of Molecular Modeling

Volumn 19, Issue 8, 2013, Pages 2971-2979

  Ghemtio, Leo ^a   Muzet, Nicolas ^b  

^a UNIVERSITY OF HELSINKI   (Finland)

^b SANOFI   (France)

Author keywords

Secretase; Ensemble docking; Molecular dynamics; Multiple receptor conformations; Protein flexibility; Protein ligand docking

Indexed keywords

BETA SECRETASE; LIGAND; UNCLASSIFIED DRUG; WY 25105;

ARTICLE; CRYSTAL STRUCTURE; DRUG PROTEIN BINDING; ENZYME CONFORMATION; ENZYME STRUCTURE; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; RETROSPECTIVE STUDY; STRUCTURE ACTIVITY RELATION; THREE DIMENSIONAL IMAGING;

AMYLOID PRECURSOR PROTEIN SECRETASES; ASPARTIC ACID ENDOPEPTIDASES; BINDING SITES; ENZYME INHIBITORS; GUANIDINES; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; NOOTROPIC AGENTS; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; PYRROLES;

EID: 84880801709     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1821-0     Document Type: Article

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