Xavier Barril

23 papers Journal 22Unranked 1
YearRankTypeTitle / Venue / Authors
2025 J jnl
The Quasi-Bound State as a Predictor of Relative Binding Free Energy.
J. Chem. Inf. Model.
Álvaro Serrano-Morrás, Yvonne Westermaier, Maciej Majewski, Xavier Barril
2021 J jnl
Extended connectivity interaction features: improving binding affinity prediction through chemical description.
Bioinform.
Norberto Sánchez-Cruz, José L. Medina-Franco, Jordi Mestres, Xavier Barril
2021 J jnl
Testing automatic methods to predict free binding energy of host-guest complexes in SAMPL7 challenge.
J. Comput. Aided Mol. Des.
Dylan Serillon, Carles Bo, Xavier Barril
2020 J jnl
Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes.
J. Chem. Inf. Model.
Maciej Majewski, Xavier Barril
2019 J jnl
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening.
J. Chem. Inf. Model.
Juan Pablo Arcon, Lucas A. Defelipe, Elias D. López, Osvaldo Burastero, Carlos P. Modenutti, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski
2018 J jnl
Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions.
J. Chem. Inf. Model.
Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti, Elias D. López, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
2017 J jnl
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.
J. Comput. Aided Mol. Des.
Yvonne Westermaier, Sergio Ruiz-Carmona, Isabelle Theret, Françoise Perron-Sierra, Guillaume Poissonnet, Catherine Dacquet, Jean A. Boutin, Pierre Ducrot, Xavier Barril
2017 J jnl
Detecting similar binding pockets to enable systems polypharmacology.
PLoS Comput. Biol.
Miquel Duran-Frigola, Lydia Siragusa, Eytan Ruppin, Xavier Barril, Gabriele Cruciani, Patrick Aloy
2017 J jnl
LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening.
J. Chem. Inf. Model.
Leandro G. Radusky, Sergio Ruiz-Carmona, Carlos P. Modenutti, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
2017 J jnl
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.
J. Chem. Inf. Model.
Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti, Elias D. López, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
2016 J jnl
Docking-undocking combination applied to the D3R Grand Challenge 2015.
J. Comput. Aided Mol. Des.
Sergio Ruiz-Carmona, Xavier Barril
2014 — conf
Enzyme Enhancement Therapy through non-competitive pharmacological chaperones.
IWBBIO
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
2014 J jnl
TuberQ: a
Database J. Biol. Databases Curation
Leandro G. Radusky, Lucas A. Defelipe, Esteban Lanzarotti, F. Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski
2014 J jnl
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids.
PLoS Comput. Biol.
Sergio Ruiz-Carmona, Daniel Alvarez-Garcia, Nicolas Foloppe, A. Beatriz Garmendia-Doval, Szilveszter Juhos, Peter Schmidtke, Xavier Barril, Roderick E. Hubbard, S. David Morley
2012 J jnl
Improvements in docking scoring functions: the physics-based perspective.
J. Cheminformatics
Xavier Barril
2012 J jnl
Molecular simulation methods in drug discovery: a prospective outlook.
J. Comput. Aided Mol. Des.
Xavier Barril, F. Javier Luque
2011 J jnl
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories.
Bioinform.
Peter Schmidtke, Axel Bidon-Chanal, F. Javier Luque, Xavier Barril
2009 J jnl
Toward accurate relative energy predictions of the bioactive conformation of drugs.
J. Comput. Chem.
Keith T. Butler, F. Javier Luque, Xavier Barril
2007 J jnl
Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian.
J. Comput. Chem.
Flavio Forti, Xavier Barril, F. Javier Luque, Modesto Orozco
2004 J jnl
Design and Characterization of Libraries of Molecular Fragments for Use in NMR Screening against Protein Targets.
J. Chem. Inf. Model.
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
2003 J jnl
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study.
J. Comput. Chem.
Carles Curutchet, Albert Salichs, Xavier Barril, Modesto Orozco, Francisco Javier Luque
2002 J jnl
Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index.
J. Comput. Chem.
Jordi Muñoz, Xavier Barril, Begoña Hernández, Modesto Orozco, F. Javier Luque
1999 J jnl
Fractional description of free energies of solvation.
J. Comput. Aided Mol. Des.
F. Javier Luque, Xavier Barril, Modesto Orozco