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DAISY Lab
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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