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eSynth

 
   
standalone libraries
 

An automated method to synthesize virtual compounds by reconnecting building blocks obtained by fragmenting parent molecules. The synthesis process employs an exhaustive graph-based search algorithm following connectivity patterns extracted from the input compounds. The primary application of eSynth is the rapid construction of virtual screening libraries for targeted drug discovery.

  
eSynth
If you use eSynth, please cite the following paper:
1 Naderi M, Alvin C, Ding Y, Mukhopadhyay S, Brylinski M. (2016) A graph-based approach to construct target-focused libraries for virtual screening. J Cheminform 8: 14.