On the Art of Compiling and Using 'Drug‐Like' Chemical Fragment Spaces

ChemMedChemVolume 3, Issue 10 p. 1503-1507 Communication On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces Jörg Degen, Jörg Degen Center for Bioinformatics, University of Hamburg, Bundesstrasse 43, 20146 Hamburg (Germany), Fax: (+49) 40-42838-7352Search for more papers by this authorChristof Wegscheid-Gerlach Dr., Christof Wegscheid-Gerlach Dr. Medicinal Chemistry VII Computational Chemistry, Bayer Schering Pharma AG, Müllerstrasse 178, 13342 Berlin (Germany)Search for more papers by this authorAndrea Zaliani Dr., Andrea Zaliani Dr. Center for Bioinformatics, University of Hamburg, Bundesstrasse 43, 20146 Hamburg (Germany), Fax: (+49) 40-42838-7352Search for more papers by this authorMatthias Rarey Prof. Dr., Matthias Rarey Prof. Dr. [email protected] Center for Bioinformatics, University of Hamburg, Bundesstrasse 43, 20146 Hamburg (Germany), Fax: (+49) 40-42838-7352Search for more papers by this author Jörg Degen, Jörg Degen Center for Bioinformatics, University of Hamburg, Bundesstrasse 43, 20146 Hamburg (Germany), Fax: (+49) 40-42838-7352Search for more papers by this authorChristof Wegscheid-Gerlach Dr., Christof Wegscheid-Gerlach Dr. Medicinal Chemistry VII Computational Chemistry, Bayer Schering Pharma AG, Müllerstrasse 178, 13342 Berlin (Germany)Search for more papers by this authorAndrea Zaliani Dr., Andrea Zaliani Dr. Center for Bioinformatics, University of Hamburg, Bundesstrasse 43, 20146 Hamburg (Germany), Fax: (+49) 40-42838-7352Search for more papers by this authorMatthias Rarey Prof. Dr., Matthias Rarey Prof. Dr. [email protected] Center for Bioinformatics, University of Hamburg, Bundesstrasse 43, 20146 Hamburg (Germany), Fax: (+49) 40-42838-7352Search for more papers by this author First published: 10 October 2008 https://doi.org/10.1002/cmdc.200800178Citations: 150Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Graphical Abstract To improve current methods for the decomposition of molecules into fragments, we compiled a new and more elaborate set of rules for the breaking of retrosynthetically interesting chemical substructures (BRICS). We also incorporated further medicinal chemistry concepts and compiled differently sized sets of diverse high-quality fragments. Relative to existing methods, BRICS performs much better in retrieving compounds from various large and diverse query sets. Citing Literature Supporting Information Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2452/2008/z800178_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article. Volume3, Issue10October 20, 2008Pages 1503-1507 RelatedInformation