Fractional description of free energies of solvation. - F. Javier Luque; Xavier Barril; Modesto Orozco (J. Comput. Aided Mol. Des., 1999)

Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index. - Jordi Muñoz; Xavier Barril; Begoña Hernández; Modesto Orozco; F. Javier Luque (J. Comput. Chem., 2002)

Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. - Carles Curutchet; Albert Salichs; Xavier Barril; Modesto Orozco; Francisco Javier Luque (J. Comput. Chem., 2003)

Design and Characterization of Libraries of Molecular Fragments for Use in NMR Screening against Protein Targets. - 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 (J. Chem. Inf. Model., 2004)

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian. - Flavio Forti; Xavier Barril; F. Javier Luque; Modesto Orozco (J. Comput. Chem., 2007)

Toward accurate relative energy predictions of the bioactive conformation of drugs. - Keith T. Butler; F. Javier Luque; Xavier Barril (J. Comput. Chem., 2009)

MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories. - Peter Schmidtke; Axel Bidon-Chanal; F. Javier Luque; Xavier Barril (Bioinform., 2011)

Molecular simulation methods in drug discovery: a prospective outlook. - Xavier Barril; F. Javier Luque (J. Comput. Aided Mol. Des., 2012)

Improvements in docking scoring functions: the physics-based perspective. - Xavier Barril (J. Cheminformatics, 2012)

Enzyme Enhancement Therapy through non-competitive pharmacological chaperones. - 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 (IWBBIO, 2014)

TuberQ: a Mycobacterium tuberculosis protein druggability database. - Leandro G. Radusky; Lucas A. Defelipe; Esteban Lanzarotti; F. Javier Luque; Xavier Barril; Marcelo A. Marti; Adrian Gustavo Turjanski (Database J. Biol. Databases Curation, 2014)

rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids. - Sergio Ruiz-Carmona; Daniel Alvarez-Garcia; Nicolas Foloppe; A. Beatriz Garmendia-Doval; Szilveszter Juhos; Peter Schmidtke; Xavier Barril; Roderick E. Hubbard; S. David Morley (PLoS Comput. Biol., 2014)

Docking-undocking combination applied to the D3R Grand Challenge 2015. - Sergio Ruiz-Carmona; Xavier Barril (J. Comput. Aided Mol. Des., 2016)

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR. - Yvonne Westermaier; Sergio Ruiz-Carmona; Isabelle Theret; Françoise Perron-Sierra; Guillaume Poissonnet; Catherine Dacquet; Jean A. Boutin; Pierre Ducrot; Xavier Barril (J. Comput. Aided Mol. Des., 2017)

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions. - Juan Pablo Arcon; Lucas A. Defelipe; Carlos P. Modenutti; Elias D. López; Daniel Alvarez-Garcia; Xavier Barril; Adrian Gustavo Turjanski; Marcelo A. Marti (J. Chem. Inf. Model., 2017)

Detecting similar binding pockets to enable systems polypharmacology. - Miquel Duran-Frigola; Lydia Siragusa; Eytan Ruppin; Xavier Barril; Gabriele Cruciani; Patrick Aloy (PLoS Comput. Biol., 2017)

LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening. - Leandro G. Radusky; Sergio Ruiz-Carmona; Carlos P. Modenutti; Xavier Barril; Adrian Gustavo Turjanski; Marcelo A. Marti (J. Chem. Inf. Model., 2017)

Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions. - Juan Pablo Arcon; Lucas A. Defelipe; Carlos P. Modenutti; Elias D. López; Daniel Alvarez-Garcia; Xavier Barril; Adrian Gustavo Turjanski; Marcelo A. Marti (J. Chem. Inf. Model., 2018)

Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening. - Juan Pablo Arcon; Lucas A. Defelipe; Elias D. López; Osvaldo Burastero; Carlos P. Modenutti; Xavier Barril; Marcelo A. Marti; Adrian Gustavo Turjanski (J. Chem. Inf. Model., 2019)

Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes. - Maciej Majewski; Xavier Barril (J. Chem. Inf. Model., 2020)

Extended connectivity interaction features: improving binding affinity prediction through chemical description. - Norberto Sánchez-Cruz; José L. Medina-Franco; Jordi Mestres; Xavier Barril (Bioinform., 2021)

Testing automatic methods to predict free binding energy of host-guest complexes in SAMPL7 challenge. - Dylan Serillon; Carles Bo; Xavier Barril (J. Comput. Aided Mol. Des., 2021)

The Quasi-Bound State as a Predictor of Relative Binding Free Energy. - Álvaro Serrano-Morrás; Yvonne Westermaier; Maciej Majewski; Xavier Barril (J. Chem. Inf. Model., 2025)