Xavier Barril

Publication Activity (10 Years)

Years Active: 1999-2021
Publications (10 Years): 10

Top Topics

Virtual Screening

Protein Protein

Chemical Compounds

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

PLoS Comput. Biol.

Publications

Dylan Serillon, Carles Bo, Xavier Barril
Testing automatic methods to predict free binding energy of host-guest complexes in SAMPL7 challenge. J. Comput. Aided Mol. Des. 35 (2) (2021)
Norberto Sánchez-Cruz, José L. Medina-Franco, Jordi Mestres, Xavier Barril
Extended connectivity interaction features: improving binding affinity prediction through chemical description. Bioinform. 37 (10) (2021)
Maciej Majewski, Xavier Barril
Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes. J. Chem. Inf. Model. 60 (3) (2020)
Juan Pablo Arcon, Lucas A. Defelipe, Elias D. López, Osvaldo Burastero, Carlos P. Modenutti, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening. J. Chem. Inf. Model. 59 (8) (2019)
Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti, Elias D. López, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions. J. Chem. Inf. Model. 58 (6) (2018)
Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti, Elias D. López, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions. J. Chem. Inf. Model. 57 (4) (2017)
Yvonne Westermaier, Sergio Ruiz-Carmona, Isabelle Theret, Françoise Perron-Sierra, Guillaume Poissonnet, Catherine Dacquet, Jean A. Boutin, Pierre Ducrot, Xavier Barril
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR. J. Comput. Aided Mol. Des. 31 (8) (2017)
Miquel Duran-Frigola, Lydia Siragusa, Eytan Ruppin, Xavier Barril, Gabriele Cruciani, Patrick Aloy
Detecting similar binding pockets to enable systems polypharmacology. PLoS Comput. Biol. 13 (6) (2017)
Leandro G. Radusky, Sergio Ruiz-Carmona, Carlos P. Modenutti, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening. J. Chem. Inf. Model. 57 (8) (2017)
Sergio Ruiz-Carmona, Xavier Barril
Docking-undocking combination applied to the D3R Grand Challenge 2015. J. Comput. Aided Mol. Des. 30 (9) (2016)
Juan Aymami, Xavier Barril, Aida Delgado, Marc Reves, Rodolfo Lavilla, Katsumi Higaki, Ana Maria Garcia-Collazo, Laura Rodriguez-Pascau, Elena Cubero, Pilar Pizcueta, Marc Martinell
Enzyme Enhancement Therapy through non-competitive pharmacological chaperones. IWBBIO (2014)
Leandro G. Radusky, Lucas A. Defelipe, Esteban Lanzarotti, F. Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski
protein druggability database. Database J. Biol. Databases Curation 2014 (2014)
Sergio Ruiz-Carmona, Daniel Alvarez-Garcia, Nicolas Foloppe, A. Beatriz Garmendia-Doval, Szilveszter Juhos, Peter Schmidtke, Xavier Barril, Roderick E. Hubbard, S. David Morley
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids. PLoS Comput. Biol. 10 (4) (2014)
Xavier Barril, F. Javier Luque
Molecular simulation methods in drug discovery: a prospective outlook. J. Comput. Aided Mol. Des. 26 (1) (2012)
Xavier Barril
Improvements in docking scoring functions: the physics-based perspective. J. Cheminformatics 4 (S-1) (2012)
Peter Schmidtke, Axel Bidon-Chanal, F. Javier Luque, Xavier Barril
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories. Bioinform. 27 (23) (2011)
Keith T. Butler, F. Javier Luque, Xavier Barril
Toward accurate relative energy predictions of the bioactive conformation of drugs. J. Comput. Chem. 30 (4) (2009)
Flavio Forti, Xavier Barril, F. Javier Luque, Modesto Orozco
Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian. J. Comput. Chem. 29 (4) (2007)
Nicolas Baurin, Fareed Aboul-Ela, Xavier Barril, Ben Davis, Martin Drysdale, Brian Dymock, Harry Finch, Christophe Fromont, Christine M. Richardson, Heather Simmonite, Roderick E. Hubbard
Design and Characterization of Libraries of Molecular Fragments for Use in NMR Screening against Protein Targets. J. Chem. Inf. Model. 44 (6) (2004)
Carles Curutchet, Albert Salichs, Xavier Barril, Modesto Orozco, Francisco Javier Luque
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. J. Comput. Chem. 24 (1) (2003)
Jordi Muñoz, Xavier Barril, Begoña Hernández, Modesto Orozco, F. Javier Luque
Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index. J. Comput. Chem. 23 (5) (2002)
F. Javier Luque, Xavier Barril, Modesto Orozco
Fractional description of free energies of solvation. J. Comput. Aided Mol. Des. 13 (2) (1999)