Related Links

- Chimiothèque Nationale . This web portal presenting the collection of molecules available in French academic labs may eventually be enriched with a series of novel chemoinformatics tools allowing a fine-tuned querying for molecules of desired properties (D. Horvath has been recently co-opted to work on the development of novel pharmacophore-based similarity search metrics). This development may be logically continued by interfacing the molecule database (“chimiothèque”) and the biological target database (“ciblothèque” - work in progress) with the GRID-based sampling and docking tool, in order to (a) provide multiconformational 3D models for the molecules in the database (to serve for 3D descriptor calculation) (b) allow estimations of affinities of selected molecules against biological targets of known 3D structures.

- ACCAMBA (ACI IMPBio) : CEA is member of this project. D. Horvath (IBL) has been co-opted as an external collaborator. The project advocates the development of chemoinformatics tools and novel machine learning procedures for the discovery of Structure-Activity Relations on hand of high-throughput screening results, and might provide experimental data for docking force field calibrations.