|Assuming that organic compounds are composed of sets of core fragments (bricks) connected by flexible linkers, a molecule can be decomposed into its building blocks tracking their atomic connectivity. Here, we developed eMolFrag, an automated method to extract molecular fragments from compound libraries. Chemical building blocks provided by eMolFrag can subsequently be used to construct virtual screening libraries for targeted drug discovery.|
eMolFrag is free of charge under the terms of GNU General Public License for non-commercial use. It is distributed without any warranty, but with best wishes.