Xavier Barril

Xavier Barril

Universitat de Barcelona

Experimental Sciences & Mathematics

Xavier Barril's research focuses on the discovery of bioactive molecules through a combined use of computational and experimental techniques. His group also develops new computational tools for drug discovery and strives to improve the fundamental understanding of molecular events involved in pharmacological response. Prof. Barril received his Ph.D. from the University of Barcelona (UB) in 2001 for theoretical studies on molecular recognition processes. He then joined Vernalis (Cambridge, UK), where he was involved in a range of drug discovery projects. In 2005 he was appointed ICREA Research Professor and went back to the UB. Prof. Barril has co-authored >90 scientific publications and 13 patents. He is co-founder of Minoryx Therapeutics (2011) and Oniria Therapeutics (2021), as well as part-time CTO of Gain Therapeutics (2018-present).

Research interests

My main research interest is the discovery of bioactive molecules with novel mechanisms of action. These molecules can then be used as chemical probes to interrogate biological systems and validate new pharmacological targets, or as starting points to develop drug candidates. I aim to expand the so-called druggable genome by targeting untapped biological components, preferably through non-standard mechanisms of action, such as allosteric binding, conformational trapping or stabilisation of protein-protein complexes. To achieve this objective my group employs a multi-disciplinary and question-driven approach that combines computational, biophysical and biological techniques. We are particularly strong in computer-aided drug design and we develop new computational approaches that enable us to tackle such novel and difficult targets with confidence.

Selected publications

- Corro-Morón M, Granell A, Ivanova V, et al. 2022, 'Revealing 2-dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as sphingosine kinase 2 inhibitors: Some hints on the structural basis for selective inhibition', Bioorganic Chemistry, 121, 105668.

- Burastero O, Defelipe LA, Gola G, et al. 2022, 'Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors', Journal Of Medicinal Chemistry, 65, 14, 9691 - 9705.

- Avila-Barrientos LP, Cofas-Vargas LF, Agüero-Chapin G, et al. 2022, 'Computational Design of Inhibitors Targeting the Catalytic beta Subunit of Escherichia coli FOF1-ATP Synthase', Antibiotics-basel, 11, 5, 557.

- Miñarro-Lleonar M, Ruiz-Carmona S, Alvarez-Garcia D, Schmidtke P & Barril X 2022, 'Development of an Automatic Pipeline for Participation in the CELPP Challenge', International Journal Of Molecular Sciences, 23, 9, 4756.

Selected research activities

Research stay

Six months stay in the group of Prof. A. Ciulli at the Centre for Targeted Protein Degradation (CeTPD), School of Life Sciences, University of Dundee (Scotland, UK).


PhD thesis director

J. Salamanca, "Computational and biophysical approaches for the discovery of Tribbles pseudokinases modulators". University of Barcelona. 27 May 2022.