XAVIER BARRIL ALONSO

XAVIER BARRIL ALONSO

Investigador ICREA

ORCID: 0000-0002-0281-1347
Scopus Author ID: 6602104920
Researcher ID: K-9607-2014

Research group: Biologia Computacional i Disseny de Fàrmacs

Contact Information
Department of Pharmacy and Pharmaceutical Technology and Physical Chemistry
Dept. Farmàcia i Tecnologia Farmacèutica i Físico Química - Facultat de Farmàcia i Ciències de l'Alimentació Av. Joan XXIII, s/n.
934024557
xbarril(a)ub.edu

Projects

Interfaces proteína-proteína: un nuevo tipo de diana terapéutica . 2010 - 2012 . Ref.SAF2009-08811 . Ministerio de Ciencia e Innovación (MICINN) . PI: Xavier Barril Alonso
Desarrollo de chaperonas farmacológicas para el tratamiento de enfermedades raras neurometabólicas IPT-2012-0561-010000 (INNPACTO) . 2012 - 2015 . Ref.IPT-2012-0561-010000 . Ministerio de Economia y Competitividad . PI: Xavier Barril Alonso; Rodolfo Lavilla Grifols; Daniel-Raul Grinberg Vaisman
Expandiendo el espacio farmacológico: nuevas herramientas para atacar nuevas dianas terapéuticas . 2013 - 2015 . Ref.SAF2012-33481 . Ministerio de Economia y Competitividad . PI: Xavier Barril Alonso
DIGITAL - DIagnóstico, seGuImiento y Tratamiento de pacientes con enfermedades genéticas incluídas en programas de cribado neonatAL y otras enfermedades raras metabólicas . 2014 - 2016 . Ref.RTC-2014-2412-1 . Ministerio de Economia y Competitividad . PI: Xavier Barril Alonso; Rodolfo Lavilla Grifols
Una nueva plataforma híbrida para generar moleculas-prueba. Aplicación a la Fbw7 E3 ligasa . 2016 - 2018 . Ref.SAF2015-68749-R . Ministerio de Economia y Competitividad . PI: Xavier Barril Alonso
FRAGments training NETwork (FRAGNET) . 2016 - 2020 . Ref.675899 . Unió Europea . PI: Xavier Barril Alonso
Tribbles Research and Innovation Network (TRAIN) . 2019 - 2020 . Ref.721532 . Unió Europea . PI: Xavier Barril Alonso
Network of Functional Molecular Containers with Controlled Switchable Abilities (NOAH) . 2019 - 2022 . Ref.765297 . Unió Europea . PI: Xavier Barril Alonso
Desarrollo de nuevas aproximaciones para el descubirmeinto de moléculas prueba: aplicación a la validación terapeútica de Ligasas E3 para la degradacion de proteínas . 2019 - 2021 . Ref.RTI2018-096429-B-I00 . Ministerio de Ciencia, Innovación y Universidades . PI: Xavier Barril Alonso

Relevant publications

Schmidtke, P.; Luque, F.J.; Murray, J.B.; Barril, X. Shielded hydrogen bonds as structural determinants of binding kinetics. application in drug design. In Journal of the American Chemical Society. Volume 133. Number 46. 2011
Ruiz-Carmona S.; Alvarez-Garcia D.; Foloppe N.; Garmendia-Doval A.B.; Juhos S.; Schmidtke P.; Barril X.; Hubbard R.E.; Morley S.D. rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids. In PLoS Computational Biology. Volume 10. Number 4. 2014 . Institutional Repository
Alvarez-Garcia, D.; Barril, X. Relationship between protein flexibility and binding: lessons for structure-based drug design. In Journal of Chemical Theory and Computation. Volume 10. Number 6. 2014
Alvarez-Garcia, D.; Barril, X. Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites. In Journal of Medicinal Chemistry. Volume 57. Number 20. 2014 . https://doi.org/10.1021/jm5010418
Ruiz-Carmona, Sergio; Schmidtke, Peter; Luque, F. Javier; Baker, Lisa; Matassova, Natalia; Davis, Ben; Roughley, Stephen; Murray, James; Hubbard, Rod; Barril, Xavier. Dynamic undocking and the quasi-bound state as tools for drug discovery. In Nature Chemistry. Volume 9. Number 3. 2017 . https://doi.org/10.1038/NCHEM.2660
Majewski, M.; Ruiz-Carmona, S.R.; Barril, X. An investigation of structural stability in protein-ligand complexes reveals the balance between order and disorder. In Communications Chemistry. Volume 2. 2019 . Institutional Repository
Majewski, M.; Barril, X. Structural stability predicts the binding mode of protein-ligand complexes. In Journal of Chemical Information and Modeling. Volume 60. Number 3. 2020 . https://doi.org/10.1021/acs.jcim.9b01062
Sánchez-Cruz, N.; Medina-Franco, J.L.; Mestres, J.; Barril, X. Extended connectivity interaction features: improving binding affinity prediction through chemical description. In Bioinformatics. Volume 37. 2021

Patents, Software and Database

Method of binding site and binding energy determination by mixed explicit solvent simulations (SPAIN, 2011)