Data-Driven Molecular Design


About us

In our lab we are integrated in multidisciplinary projects centered on two major themes for which we established a network of international and national collaborations, both experimental and theoretical. In fact, we lead teams of geographically distributed researchers with very diverse scientific backgrounds to work at the interface of Computer Science and Structural Biology.

The Group in Numbers


Euros - Funding

CPU hours - HPC funding



DrugTax is our new Python package and scientific paper! By A.J.Preto, Paulo C. Correia and Irina S. Moreira, DrugTax is a chemoinformatics tool that focuses on comprehensible and fast small molecule characterization for analysis and explainable Machine Learning. It can be found and easily installed from PyPI https://pypi.org/project/drugtax/ with the paper on the Journal of


SynPred, a novel Artificial Intelligence based tool to help unveil new drug combinations for cancer treatment has been published by GigaScience, of the Oxford Academic publishing group. By screening different cancer tissues, this tool helps uncover specific solutions that allow the usage of more adequate and less concentrated drugs for cancer treatment. This has a

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