A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes

Journal of Medicinal Chemistry

Volumn 54, Issue 22, 2011, Pages 7784-7796

  Köster, Helene ^a   Craan, Tobias ^a   Brass, Sascha ^a   Herhaus, Christian ^b   Zentgraf, Matthias ^c   Neumann, Lars ^d   Heine, Andreas ^a   Klebe, Gerhard ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b MERCK KGAA   (Germany)

^c BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG   (Germany)

^d PROTEROS BIOSTRUCTURES GMBH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ASPARTIC ACID; ENDOTHIAPEPSIN; ENZYME; FUNCTIONAL GROUP;

ARTICLE; ASSAY; BINDING AFFINITY; CATALYSIS; CRYSTAL STRUCTURE; DONOR; HYDROGEN BOND; HYDROPHILICITY; NONHUMAN; PHYSICAL CHEMISTRY; PROTEIN FAMILY;

ASPARTIC ACID ENDOPEPTIDASES; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; FLUORESCENCE; HYDROGEN BONDING; HYDROGEN-ION CONCENTRATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SMALL MOLECULE LIBRARIES; SOLUBILITY; STEREOISOMERISM;

EID: 81555228214     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm200642w     Document Type: Article

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