Xavier Barril

Universitat de Barcelona (UB)

Experimental Sciences & Mathematics

Xavier Barril's research focuses on the discovery of bioactive molecules exploiting unusual mechanisms of action through a combined use of computational and experimental techniques. His group also develops new computational tools (druggability predictions, docking, dynamic undocking) and strives to improve the molecular understanding of pharmacologically important biological events (e.g. binding kinetics, allosterism). Prof. Barril received his Ph.D. from the Barcelona University (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 more than 70 scientific publications as well as 8 patents. He is also co-founder of Minoryx Therapeutics, a company focusing in the development of new treatments for rare diseases.

Research interests

We are interested in discovering bioactive molecules (chemical probes) as a means to validate new points of pharmacological intervention. We aim to expand the so-called druggable genome by targeting so-far unexploited sites that elicit a biological response through non-standard mechanisms of action, such as conformational trapping, stabilisation of protein-protein complexes or allosterism.

To achieve this objective we employ a multi-disciplinary and question-driven approach that combines computational, biophysical and biological techniques. We are particularly strong in computer-aided drug design and develop computational approaches that enable us to tackle such novel and difficult targets with confidence.

Selected publications

– Ruiz-Carmona S & Barril X 2016, ‘Docking-undocking combination applied to the D3R Grand Challenge 2015’, Journal Of Computer-Aided Molecular Design, 30, 9, 805 – 815.

– Hahn-Herrera O, Salcedo G, Barril X & Garcia-Hernandez E 2016, ‘Inherent conformational flexibility of F-1-ATPase alpha-subunit’, Biochimica Et Biophysica Acta-bioenergetics, 1857, 9, 1392 – 1402.

Selected research activities

Inivited talks

  • SMi Advances and Progress in Drug Design. London (UK), 15-16 Feb 2016
  • BSC-RES Symposium. Barcelona (Spain), 22 Feb 2016
  • 251st ACS National Meeting. San Diego, California (USA), 13-17 Mar 2016
  • 3rd NovAliX Conference – Biophysics in Drug Discovery 2016. Strasbourg (France), 7-10 Jun 2016
  • 1er workshop latinoamericano de modelado molecular y simulación computacional. Buenos Aires (Argentina), 15 Jun 2016
  • CECAM Workshop “Water at interfaces: from proteins to devices”. Vienna (Austria), 29 Nov – 2 Dec 2016

Courses and seminars

  • A fresh view on molecular recognition: the dynamic perspective. Advances and Progress in Drug Design – SMi. London (UK), 17th Feb 2016
  • Escuela de simulación computacional avanzada en Química. Centro Latinoamericano de Formación Interdisciplinaria (CELFI). Buenos Aires (Argentina), 9-16 Jul 2016
  • Diseño de fármacos mediante métodos computacionales. Instituto de Química – UNAM. Mexico City (Mexico), 17-21 Oct 2016

MSc thesis supervisor of S. G. Piticchio, “A Computational Platform for Fragment Evolution”. MSc Bioinformatics (UPF / UB). 1 Jul 2016