Xavier Barril

According to our database, Xavier Barril authored at least 22 papers between 1999 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

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

Extended connectivity interaction features: improving binding affinity prediction through chemical description.

Norberto Sánchez-Cruz, José L. Medina-Franco, Jordi Mestres, Xavier Barril

Bioinform., 2021

2020

Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes.

Maciej Majewski, Xavier Barril

J. Chem. Inf. Model., 2020

2019

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

2018

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

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., August, 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

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

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

2016

Docking-undocking combination applied to the D3R Grand Challenge 2015.

Sergio Ruiz-Carmona, Xavier Barril

J. Comput. Aided Mol. Des., 2016

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

TuberQ: a <i>Mycobacterium tuberculosis</i> 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

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

Proceedings of the International Work-Conference on Bioinformatics and Biomedical Engineering, 2014

2012

Improvements in docking scoring functions: the physics-based perspective.

Xavier Barril

J. Cheminformatics, 2012

Molecular simulation methods in drug discovery: a prospective outlook.

Xavier Barril, F. Javier Luque

J. Comput. Aided Mol. Des., 2012

2011

MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories.

Peter Schmidtke, Axel Bidon-Chanal, F. Javier Luque, Xavier Barril

Bioinform., 2011

2009

Toward accurate relative energy predictions of the bioactive conformation of drugs.

Keith T. Butler, F. Javier Luque, Xavier Barril

J. Comput. Chem., 2009

2007

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

2004

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

2003

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

2002

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

1999

Fractional description of free energies of solvation.

F. Javier Luque, Xavier Barril, Modesto Orozco

J. Comput. Aided Mol. Des., 1999