IC FRP

ICFRP

ICFRP is a substantial software tool for forward reaction prediction: given a starting material it proposes molecules that can be synthesised therefrom. The benefit is that the ICFRP software works on an algorithmic basis, using synthetic knowledge from reactions published in the literature. Compared with pure combinatorial techniques, this approach increases the confidence of the user, concerning the synthesizability of the suggested compounds.

By tailoring the parameters during query definition, ICFRP can be used for:

  • reactivity mapping
  • functional group library design 
  • scaffold modification

So typical application fields for ICFRP are: identification of new lead structures in medicinal chemistry, analysis of the chemical space around a set of known molecules, generation of molecules with possible bioisosteres, and identification of compounds not covered by a patent.

ICFRP is an add-on module of ICSYNTH and can be accessed via a stand-alone web application, installed on a secure server.
In order to facilitate work with large amount of data, ICFRP is also offered as module to be integrated in (drug design) workflow tools, such as PipelinePilot and Knime. These components/nodes send the query to the application on the secure server where the forward reaction prediction study is performed and the results sent back, to be further analysed.
InfoChem cooperates with Chemnotia in the development of tailored workflows for Drug Discovery based on ICFRP.

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