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ORCIDXavier Barril
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2020 – today
- 2021
[j21]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): 1376-1382 (2021)- [j20]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): 209-222 (2021) - 2020
- [j19]Maciej Majewski, Xavier Barril:
Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes. J. Chem. Inf. Model. 60(3): 1644-1651 (2020)
2010 – 2019
- 2019
- [j18]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): 3572-3583 (2019) - 2018
- [j17]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): 1312 (2018) - 2017
- [j16]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): 755-775 (2017) - [j15]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): 846-863 (2017) - [j14]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): 1741-1746 (2017) - [j13]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) - 2016
- [j12]Sergio Ruiz-Carmona, Xavier Barril:
Docking-undocking combination applied to the D3R Grand Challenge 2015. J. Comput. Aided Mol. Des. 30(9): 805-815 (2016) - 2014
- [j11]Leandro G. Radusky, Lucas A. Defelipe, Esteban Lanzarotti, F. Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski:
TuberQ: a Mycobacterium tuberculosis protein druggability database. Database J. Biol. Databases Curation 2014 (2014) - [j10]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) - [c1]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: 390-395 - 2012
- [j9]Xavier Barril, F. Javier Luque:
Molecular simulation methods in drug discovery: a prospective outlook. J. Comput. Aided Mol. Des. 26(1): 81-86 (2012) - [j8]Xavier Barril:
Improvements in docking scoring functions: the physics-based perspective. J. Cheminformatics 4(S-1): 22 (2012) - 2011
- [j7]Peter Schmidtke, Axel Bidon-Chanal, F. Javier Luque, Xavier Barril:
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories. Bioinform. 27(23): 3276-3285 (2011)
2000 – 2009
- 2009
- [j6]Keith T. Butler, F. Javier Luque, Xavier Barril:
Toward accurate relative energy predictions of the bioactive conformation of drugs. J. Comput. Chem. 30(4): 601-610 (2009) - 2007
- [j5]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): 578-587 (2007) - 2004
- [j4]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): 2157-2166 (2004) - 2003
- [j3]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): 32-45 (2003) - 2002
- [j2]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): 554-563 (2002)
1990 – 1999
- 1999
- [j1]F. Javier Luque, Xavier Barril, Modesto Orozco:
Fractional description of free energies of solvation. J. Comput. Aided Mol. Des. 13(2): 139-152 (1999)
Coauthor Index
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