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 AlonsoDesarrollo 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 VaismanExpandiendo el espacio farmacológico: nuevas herramientas para atacar nuevas dianas terapéuticas
.
2013 - 2015
. Ref.SAF2012-33481
. Ministerio de Economia y Competitividad
. PI: Xavier Barril AlonsoDIGITAL - 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 GrifolsUna 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 AlonsoFRAGments training NETwork (FRAGNET)
.
2016 - 2020
. Ref.675899
. Unió Europea
. PI: Xavier Barril AlonsoTribbles Research and Innovation Network (TRAIN)
.
2019 - 2020
. Ref.721532
. Unió Europea
. PI: Xavier Barril AlonsoNetwork of Functional Molecular Containers with Controlled Switchable Abilities (NOAH)
.
2019 - 2022
. Ref.765297
. Unió Europea
. PI: Xavier Barril AlonsoDesarrollo 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.
2011Ruiz-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 RepositoryAlvarez-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.
2014Alvarez-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/jm5010418Ruiz-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.2660Majewski, 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 RepositoryMajewski, 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.9b01062Sánchez-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)