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 the 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 11 patents. In 2011 he co-founded Minoryx Therapeutics to develop allosteric pharmacological chaperones as new treatments for rare diseases. In 2018 this activity was transferred to Gain Therapeutics where Prof. Barril acts as part-time CSO.


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

- Majewski M & Barril X 2020, 'Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes', Journal Of Chemical Information And Modeling, 60, 3, 1644 - 1651.

- Rachman M, Bajusz D, Hetenyi A, Scarpino A, Mero B, Egyed A, Buday L, Barril X & Keseru GM  2020, 'Discovery of a novel kinase hinge binder fragment by dynamic undocking', Rsc Medicinal Chemistry, 11, 5, 552 - 558.

- Barril X & Galdeano C 2020, 'Targeted Protein Degradation Chemical Probes' in The Discovery and Utility of Chemical Probes in Target Discovery. Edited by Paul Brennan, Saleta Vazquez-Rodriguez. Series “Chemical Biology”. Royal Society of Chemistry. pp. 150-181


Selected research activities

Inivited talk

Keystone Symposia Conference. Brain Therapeutics: Disruptive Technologies and Opportunities. Santa Fe (NM, USA), 18 Feb 2020 

PhD thesis director

- M. Majewski, "Implications of Structural Stability for Drug Design". University of Barcelona. 17 Jul 2020

- M. M. Rachman, "Fragment-to-Lead Optimization with Automated and Iterative Virtual Screening". University of Barcelona. 23 Sep 2020

MSc thesis director

- A. Gmeiner, "Development of a computational tool to predict cooperativity in PROTAC-induced ternary complexes". MSc Bioinformatics (UPF / UB). 15 Jul 2020