Drug Design & Molecular Modeling (DDMM)

The Modelling Group at UEF is capable of performing virtual screening tasks such as hit finding to assess the druggability of a given target protein. The group has over 30 years of experience in computerized follow-up studies, including hit optimization and scaffold hopping, utilizing methods such as docking, QSAR, QM, and pharmacophore-based approaches.

In academic collaborations, one of our key roles is to rationalize and visualize protein–ligand interactions that underlie experimentally observed phenomena.

UEF’s School of Pharmacy offers a broad selection of molecular modeling software for molecular docking (e.g., Glide, LigandScout, AutoDock) and molecular dynamics simulations (e.g., GROMACS, Desmond). Additionally, our in-house developed tool, ViViD-Screen, leverages AI to accelerate conventional docking workflows.

We have access to small molecule databases and the LUMI supercomputing infrastructure—one of the EuroHPC world-class supercomputers and a leading platform for artificial intelligence—provided by CSC, the Finnish supercomputing center. As an academic group, we are a CSC customer and already have allocated CPU time available.

Contact Information

Antti Poso

Professor

UEF / School of Pharmacy

antti.poso[at]uef.fi

Tuomo Laitinen

Senior Researcher

UEF / School of Pharmacy

tuomo.laitinen[at]uef.fi

Arun Tonduru

Postdoctoral Researcher

UEF / School of Pharmacy

arun.tonduru[at]uef.fi