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retroflux

0.34

retroFlux facilitates the virtual retro-synthesis of compounds. The user has to specify an input file that contains compounds in SMILES notation and a reaction file that contains the reactions in SMIRKS/reaction SMILES notation. All compounds of the input file are exhaustively retro-synthesized with all reactions specified in the reaction file. The result is a list of fragments. 'Virtual atoms' are added to tag the reaction site and reaction type of the fragments. In SMILES notation these 'virtual atoms' look like [n*] where n is the number of the respective reaction.

This distribution comes together with a file called reactions.smi that contains eleven reactions. Both the virtual retro-synthesis procedure and the eleven reactions of reactions.smi were originally published in a study by Lewell and co-workers [1].

Furthermore, retroFlux allows to provide a 'filter-file' that contains unwanted fragments in SMILES notation. Reactions that lead to one of the fragments specified in the 'filter-file' are not carried out. If no such file is specified all resultant fragments are considered as valid.

RetroFlux was presented at EuroMUG 2004, Cambridge, England. If you wish to publish results obtained using retroflux please cite [1] and [2].

References

  1. Lewell, X.Q., Judd, D.B., Watson, S.P., and Hann, M.M., RECAP - Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry. J. Chem. Inf. Comput. Sci., 38 (1998), 511.
  2. G. Schneider, U. Fechner, Fragment-based de novo design, Presentation at EuroMUG 2004, November 5th 2004, Cambridge, England, http://daylight.com/meetings/emug04/Schneider/index.html.

© 2003-2004 by Uli Fechner

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