Exploration of 3D activity cliffs on the basis of compound binding modes and comparison of 2D and 3D cliffs

Journal of Chemical Information and Modeling

Volumn 52, Issue 3, 2012, Pages 670-677

  Hu, Ye ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEXATION; CONFORMATIONS; GRAPHIC METHODS;

BINDING DETERMINANT; BIOACTIVE CONFORMATION; FINGERPRINT REPRESENTATION; MOLECULAR REPRESENTATIONS; SIMILARITY EVALUATION; SIMILARITY MEASURE; STRUCTURAL INFORMATION; STRUCTURE-ACTIVITY RELATIONSHIPS;

LANDFORMS;

BLOOD CLOTTING FACTOR 10A; PROTEINASE INHIBITOR; SECRETASE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; DRUG ANTAGONISM; METABOLISM; PROTEIN BINDING; STRUCTURE ACTIVITY RELATION;

AMYLOID PRECURSOR PROTEIN SECRETASES; FACTOR XA; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEASE INHIBITORS; PROTEIN BINDING; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84859169320     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300033e     Document Type: Article

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