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SwissBioisostere: a database of molecular replacements for ligand design

Wirth, Matthias ; Zoete, Vincent ; Michielin, Olivier ; Sauer, Wolfgang H. B.

In: Nucleic Acids Research, 2013, vol. 41, no. D1, p. D1137-D1143

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    Title
    • SwissBioisostere: a database of molecular replacements for ligand design
    Author
    • Wirth, Matthias. Computational Chemistry, Merck Serono S.A., Chemin des Mines, 9, CH-1202 Geneva, Swiss Institute of Bioinformatics (SIB), Molecular Modeling Group, Quartier Sorge, Bâtiment Génopode, CH-1015 Lausanne, Ludwig Institute for Cancer Research, Centre Hospitalier Universitaire Vaudois, CH-1011 Lausanne and Pluridisciplinary Center for Clinical Oncology (CePO), Centre Hospitalier Universitaire Vaudois, CH-1011, Lausanne, Switzerland
    • Zoete, Vincent. Computational Chemistry, Merck Serono S.A., Chemin des Mines, 9, CH-1202 Geneva, Swiss Institute of Bioinformatics (SIB), Molecular Modeling Group, Quartier Sorge, Bâtiment Génopode, CH-1015 Lausanne, Ludwig Institute for Cancer Research, Centre Hospitalier Universitaire Vaudois, CH-1011 Lausanne and Pluridisciplinary Center for Clinical Oncology (CePO), Centre Hospitalier Universitaire Vaudois, CH-1011, Lausanne, Switzerland
    • Michielin, Olivier. Computational Chemistry, Merck Serono S.A., Chemin des Mines, 9, CH-1202 Geneva, Swiss Institute of Bioinformatics (SIB), Molecular Modeling Group, Quartier Sorge, Bâtiment Génopode, CH-1015 Lausanne, Ludwig Institute for Cancer Research, Centre Hospitalier Universitaire Vaudois, CH-1011 Lausanne and Pluridisciplinary Center for Clinical Oncology (CePO), Centre Hospitalier Universitaire Vaudois, CH-1011, Lausanne, Switzerland
    • Sauer, Wolfgang H. B.. Computational Chemistry, Merck Serono S.A., Chemin des Mines, 9, CH-1202 Geneva, Swiss Institute of Bioinformatics (SIB), Molecular Modeling Group, Quartier Sorge, Bâtiment Génopode, CH-1015 Lausanne, Ludwig Institute for Cancer Research, Centre Hospitalier Universitaire Vaudois, CH-1011 Lausanne and Pluridisciplinary Center for Clinical Oncology (CePO), Centre Hospitalier Universitaire Vaudois, CH-1011, Lausanne, Switzerland
    Document Type
    • Postprint
    Language
    • English
    Published in
    • Nucleic Acids Research, 2013, vol. 41, no. D1, p. D1137-D1143. Oxford University Press
    Other Version
    Classification
    • Health
    Keywords
    OAI-PMH Identifier
    • oai:doc.rero.ch:292919
    Summary
    The SwissBioisostere database (http://www.swissbioisostere.ch) contains information on molecular replacements and their performance in biochemical assays. It is meant to provide researchers in drug discovery projects with ideas for bioisosteric modifications of their current lead molecule, as well as to give interested scientists access to the details on particular molecular replacements. As of August 2012, the database contains 21 293 355 datapoints corresponding to 5 586 462 unique replacements that have been measured in 35 039 assays against 1948 molecular targets representing 30 target classes. The accessible data were created through detection of matched molecular pairs and mining bioactivity data in the ChEMBL database. The SwissBioisostere database is hosted by the Swiss Institute of Bioinformatics and available via a web-based interface