Virtual screening for β-secretase (BACE1) inhibitors reveals the importance of protonation states at Asp32 and Asp228

Journal of Medicinal Chemistry

Volumn 48, Issue 11, 2005, Pages 3749-3755

  Polgár, Tímea ^a   Keserü, György M ^a  

^a GEDEON RICHTER LTD   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ASPARTIC ACID; BETA SECRETASE INHIBITOR;

ARTICLE; CALCULATION; COMPARATIVE STUDY; DATA BASE; DRUG SCREENING; ENZYME ACTIVE SITE; LIGAND BINDING; PROTEIN CONFORMATION; PROTON TRANSPORT; SCORING SYSTEM; VIRTUAL REALITY;

AMYLOID PRECURSOR PROTEIN SECRETASES; ASPARTIC ACID; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; ENDOPEPTIDASES; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEASE INHIBITORS; PROTEIN BINDING; PROTEIN CONFORMATION; PROTONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 20144369541     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm049133b     Document Type: Article

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