On the Art of Compiling and Using 'Drug‐Like' Chemical Fragment Spaces
Jörg Degen, Christof Gerlach, Andrea Zaliani, Matthias Rarey · ChemMedChem · 2008
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.