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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 13 patents. He is co-founder of Minoryx Therapeutics (2011) and Oniria Therapeutics (2021), as well as part part-time CSO 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

– Piticchio SG, Martínez-Cartró M, Scaffidi S, Rachman M, Rodriguez-Arevalo S, Sanchez-Arfelis A, Escolano C, Picaud S, Krojer T, Filippakopoulos P, von Delft F, Galdeano C & Barril X 2021, ‘Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space‘, Journal Of Medicinal Chemistry, vol. 64, no. 24, pp 17887–17900.

– Talbot VO, Fabini E, FitzGerald E, Tedesco D, Eriksson D, Talu MJ, Rachman MM, Mihalic F, Manoni E, Naldi M, Sanese P, Forte G, Signorile ML, Barril X, Simone C, Bartolini M, Dobritzsch D, Del Rio A & Danielson UH 2021. ‘Discovery of an allosteric ligand binding site in SMYD3 lysine methyltransferase‘, ChemBioChem, vol. 22, pp 1597-1608.

– Serillon D, Bo C & Barril X 2021, ‘Testing automatic methods to predict free binding energy of host-guest complexes in SAMPL7 challenge‘, Journal of Computer-aided Molecular Design, vol. 35, pp. 209-222.

– Sánchez-Cruz N, Medina-Franco JL, Mestres J & Barril X 2021, ‘Extended connectivity interaction features: improving binding affinity prediction through chemical description‘, Bioinformatics, vol. 37, pp. 1376-1383

– Rachman M, Piticchio S, Majewski M & Barril X 2021, ‘Fragment-to-lead tailored in silico design‘, Drug Discovery Today: Technologies, vol. 40, pp 44-57.

Selected research activities

PhD thesis director

– S. Scaffidi, “Biophysical Techniques for the Investigation of Protein-Ligand Complexes”. University of Barcelona. 15 Jan.

– S. G. Piticchio, “Molecular Recognition and Chemical Space Navigation in Drug Discovery”. University of Barcelona. 11 May.

– M. Martínez Cartró, “Biophysical and Structural Approaches to Discover Small-Molecule Modulators of Challenging Targets in Cancer”. University of Barcelona. 25 Oct.

– D. Serillon, “Computational Exploration of Host-Guest Complexes”. University of Strasbourg. 10 Dec.

MSc thesis director

– C. Labranya Sánchez, “Bottom-up exploration of chemical space:Finding leads in billion-sized chemical collections”. MSc Molecular Biotechnology (UB). 15 Jul.

ICREA Memoir 2021