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

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. 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.