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Molecular Modelling Lab

Here we merge cheminformatic approaches with artificial intelligence for:

- Exploring the Pocketome for target identification and drug repurposing (BioGPS, ELIOT)

- Predicting physico-chemical properties of small molecules and PROTACs (MoKa, VolSurf+)

- Predicting the metabolic soft spots in small molecules and PROTACs (MetaSite)

- Performing virtual screening and docking for hit identification (FLAP)

- Developing and applying AI tools for rational hit-to-lead optimization

- Developing algorithms for lipidomics and metabolomics (Lipostar, MARS)

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