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On the Art of Compiling and Using 'Drug‐Like' Chemical Fragment Spaces
Author(s) -
Degen Jörg,
WegscheidGerlach Christof,
Zaliani Andrea,
Rarey Matthias
Publication year - 2008
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200800178
Subject(s) - fragment (logic) , set (abstract data type) , computer science , decomposition , information retrieval , quality (philosophy) , chemistry , theoretical computer science , algorithm , programming language , epistemology , organic chemistry , philosophy
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.