Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening

Molecular Informatics

Volumn 36, Issue 1, 2017, Pages

  Grisoni, Francesca ^a,b   Reker, Daniel ^b   Schneider, Petra ^b,c   Friedrich, Lukas ^b   Consonni, Viviana ^a   Todeschini, Roberto ^a   Koeberle, Andreas ^d   Werz, Oliver ^d   Schneider, Gisbert ^b  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b ETH ZURICH   (Switzerland)

^c InSilicom GmbH   (Switzerland)

^d FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

cheminformatics; cyclooxygenase; drug discovery; molecular similarity; natural product

Indexed keywords

DATA HANDLING; DRUG PRODUCTS; SCAFFOLDS;

CHEMINFORMATICS; CYCLOOXYGENASES; DESCRIPTORS; DRUG DISCOVERY; MATRIX; MOLECULAR DESCRIPTORS; MOLECULAR SIMILARITY; NATURAL PRODUCTS; PROSPECTIVES; VIRTUAL SCREENING;

TOPOLOGY;

CYCLOOXYGENASE 2 INHIBITOR; IBUPROFEN; NATURAL PRODUCT; CYCLOOXYGENASE 2; PROTEIN BINDING;

ARTICLE; CRYSTAL STRUCTURE; DRUG PROTEIN BINDING; DRUG SCREENING; DRUG STRUCTURE; HUMAN; HUMAN CELL; HYDROGEN BOND; MOLECULAR DOCKING; PHARMACOPHORE; PREDICTION; PRIORITY JOURNAL; PROSPECTIVE STUDY; VIRTUAL REALITY; BINDING SITE; CHEMISTRY; DRUG DESIGN; METABOLISM; MOLECULAR LIBRARY; PHARMACOLOGY; PROCEDURES; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

BINDING SITES; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITORS; DRUG DESIGN; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SMALL MOLECULE LIBRARIES;

EID: 85010666320     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201600091     Document Type: Article

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