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 80 scientific publications and 10 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 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

– Rachman M, Scarpino A, Bajusz D, Palfy G, Vida I, Perczel A, Barril X & Keseru GM 2019, ‘DUckCov: a Dynamic Undocking-Based Virtual Screening Protocol for Covalent Binders‘, Chemmedchem, 14, 10, 1011 – 1021.

– Majewski M, Ruiz-Carmona S & Barril X 2019, ‘An investigation of structural stability in protein-ligand complexes reveals the balance between order and disorder‘, Communications Chemistry, 2, 110.

– Pablo Arcon J, Defelipe LA, Lopez ED, Burastero O, Modenutti CP, Barril X, Marti MA & Turjanski AG 2019, ‘Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening‘, Journal Of Chemical Information And Modeling, 59, 8, 3572 – 3583.

Selected research activities

Inivited talks

– 2nd Molecules Medicinal Chemistry Symposium. Barcelona (Spain), 16 May 2018

– VI Symposium of Medicinal Chemistry Young Researchers, Madrid (Spain), 21 June 2019

Patent application

– Inhibitors of ERK nuclear translocation. Yeda Research and Development Co. Ltd; Universitat de Barcelona; ICREA. PCT Patent Application No. PCT/IL2019/051326


MSc thesis director

– A. Serrano, “Can structural stability predict activity cliffs in protein-ligand complexes?”. MSc Bioinformatics (UPF/UB).  Jul 2019