Barril & Galdeano Lab. Computational Biology and Drug Design Group

ICREA Research Professor at the University of Barcelona

ICREA Research Professor at the University of Barcelona

Faculty of Pharmacy and Food Sciences

Xavier Barril
Av. Joan XXIII, 27-31
08028 Barcelona
Tel. +34 93 402 45 57 http://www.ub.edu/bl

Principal investigators: Xavier Barril • Carles Galdeano Postdoc: • Morena Pappalardo PhD students • Dylan Serillon • Juan Salamanca • Maciej Majewski • Marina Miñarro • Míriam Martínez • Moira Rajman • Salvatore Scaffidi • Serena Piticchio

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Current
Research

Our research mission is to understand molecular recognition processes and to use this knowledge to design new molecules that can be used for target validation and as starting points for drug development. The group uses a multidisciplinary approach that combines computational and experimental techniques. On the computational side, we develop new tools to increase the efficiency and performance of drug discovery. We have particular expertise in structure-based drug discovery (druggability, virtual screening, ligand optimization). On the experimental side, our expertise resides on the use of biophysical methods for the detection and quantification of protein-ligand complexes. We work on a wide breath of targets, internally and in collaborative projects. Internally, our focus is on E3 ligases, protein degradation, and their application in drug discovery, particularly through the use of PROTACs approach.

Selected
Publications

Majewski, M.; Carmona, S.R.; Barril X. Are protein-ligand complexes robust structures? bioRxiv, 454165, 2019.

Galdeano, C. Drugging the undruggable: targeting challenging E3 ligases for personalised medicine. Fut. Med. Chem. 9:347-350, 2017.

Ruiz-Carmona, S.; Schmidtke, P.; Luque, F.J.; Baker, L.; Matassova, N.; Davis, B.; Roughley, S.; Murray, J.; Hubbard, R.; Barril, X. Dynamic Undocking and the Quasi-Bound State as Tools for Drug Design. Nature Chemistry. 9:201-206, 2017.

Alvarez-Garcia, D.; Barril, X. Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites. Journal of Medicinal Chemistry, 57(20):8530–8539, 2014.

Schmidtke, P.; Luque, F.J.; Murray, J.B.; Barril, X. Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics. Application in Drug Design. Journal of the American Chemical Society, 133(46):18903-18910, 2011.

Selected
Publications