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ICFRP

InfoChem's ICFRP is a powerful 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 and 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 offered as a stand-alone web application. All user interactions take place in the Web browser and the business logic of the system is 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 send the results back, to be further analysed.
InfoChem cooperates with Chemnotia in the development of tailored workflows for Drug Discovery based on ICFRP.


How does it work?


ICFRP takes advantage of the automatic generation of chemically meaningfull products from accredited reaction databases (license required), such as:

The transform libraries produced during the automatic process are the basis for the chemical knowledge of the software.
Furthermore, a direct link from the suggested transformation to the original reaction described in the literature enables the user to decide if the proposed synthesis path is acceptable.



System Requirements


Further Information










Last modification: June 22, 2015.


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