Bioactivity landscape modeling: Chemoinformatic characterization of structure-activity relationships of compounds tested across multiple targets

Bioorganic and Medicinal Chemistry

Volumn 20, Issue 18, 2012, Pages 5443-5452

  Waddell, Jacob ^a   Medina Franco, José L ^a  

^a TORREY PINES INSTITUTE FOR MOLECULAR STUDIES   (United States)

Author keywords

2D 3D structure representations; Consensus activity cliffs; Molecular similarity; SAS maps; Scaffold hoping; Structure landscape index

Indexed keywords

CARBONATE DEHYDRATASE INHIBITOR; MU OPIATE RECEPTOR ANTAGONIST; PROTEIN INHIBITOR;

ANALYTIC METHOD; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; MOLECULAR MODEL; QUANTITATIVE ANALYSIS; STRUCTURE ACTIVITY RELATION; STRUCTURE MULTIPLE ACTIVITY LANDSCAPE INDEX; STRUCTURE MULTIPLE ACTIVITY SIMILARITY;

DATABASES, PHARMACEUTICAL; DRUG DISCOVERY; INFORMATICS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; STRUCTURE-ACTIVITY RELATIONSHIP;

HUMULUS;

EID: 84866263978     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2011.11.051     Document Type: Article

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