Works by Barril, Xavier
Results: 33
An investigation of structural stability in protein-ligand complexes reveals the balance between order and disorder.
- Published in:
- Communications Chemistry, 2019, v. 2, n. 1, p. N.PAG, doi. 10.1038/s42004-019-0205-5
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- Article
Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase.
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- ChemBioChem, 2021, v. 22, n. 9, p. 1597, doi. 10.1002/cbic.202000736
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- Article
On the transferability of fractional contributions to the hydration free energy of amino acids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1343-y
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- Article
Comprehensive detection and characterization of human druggable pockets through binding site descriptors.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-52146-3
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- Publication type:
- Article
Improvements in docking scoring functions: the physics-based perspective.
- Published in:
- 2012
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- Abstract
Extended connectivity interaction features: improving binding affinity prediction through chemical description.
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- Bioinformatics, 2021, v. 37, n. 10, p. 1376, doi. 10.1093/bioinformatics/btaa982
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- Publication type:
- Article
Discovery of allosteric regulators with clinical potential to stabilize alpha-L-iduronidase in mucopolysaccharidosis type I.
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- PLoS ONE, 2024, v. 19, n. 5, p. 1, doi. 10.1371/journal.pone.0303789
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- Article
Detecting similar binding pockets to enable systems polypharmacology.
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- PLoS Computational Biology, 2017, v. 13, n. 6, p. 1, doi. 10.1371/journal.pcbi.1005522
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- Article
Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 209, doi. 10.1007/s10822-020-00370-6
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- Publication type:
- Article
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 755, doi. 10.1007/s10822-017-0040-7
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- Publication type:
- Article
Docking-undocking combination applied to the D3R Grand Challenge 2015.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 9, p. 805, doi. 10.1007/s10822-016-9979-z
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- Publication type:
- Article
VAV3 mediates resistance to breast cancer endocrine therapy.
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- Breast Cancer Research, 2014, v. 16, n. 3, p. 1, doi. 10.1186/bcr3664
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- Article
VAV3 mediates resistance to breast cancer endocrine therapy.
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- 2014
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- Publication type:
- journal article
In Silico/In Vivo Insights into the Functional and Evolutionary Pathway of Pseudomonas aeruginosa Oleate-Diol Synthase. Discovery of a New Bacterial Di-Heme Cytochrome C Peroxidase Subfamily.
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- PLoS ONE, 2015, v. 10, n. 7, p. 1, doi. 10.1371/journal.pone.0131462
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- Article
A hydrophobic similarity analysis of solvation effects on nucleic acid bases.
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- Journal of Molecular Modeling, 2007, v. 13, n. 2, p. 357
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- Publication type:
- Article
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids.
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- PLoS Computational Biology, 2014, v. 10, n. 4, p. 1, doi. 10.1371/journal.pcbi.1003571
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- Article
The Role of Water Networks in Phosphodiesterase Inhibitor Dissociation and Kinetic Selectivity.
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- ChemMedChem, 2024, v. 19, n. 22, p. 1, doi. 10.1002/cmdc.202400417
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- Article
Druggability predictions: methods, limitations, and applications.
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- WIREs: Computational Molecular Science, 2013, v. 3, n. 4, p. 327, doi. 10.1002/wcms.1134
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- Article
Front Cover: DUckCov: a Dynamic Undocking‐Based Virtual Screening Protocol for Covalent Binders (ChemMedChem 10/2019).
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- ChemMedChem, 2019, v. 14, n. 10, p. 994, doi. 10.1002/cmdc.201900263
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- Publication type:
- Article
DUckCov: a Dynamic Undocking‐Based Virtual Screening Protocol for Covalent Binders.
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- ChemMedChem, 2019, v. 14, n. 10, p. 1011, doi. 10.1002/cmdc.201900078
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- Publication type:
- Article
Combined Use of Oligopeptides, Fragment Libraries, and Natural Compounds: A Comprehensive Approach To Sample the Druggability of Vascular Endothelial Growth Factor.
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- ChemMedChem, 2016, v. 11, n. 8, p. 928, doi. 10.1002/cmdc.201500467
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- Publication type:
- Article
Toward accurate relative energy predictions of the bioactive conformation of drugs.
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- Journal of Computational Chemistry, 2009, v. 30, n. 4, p. 601, doi. 10.1002/jcc.21087
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- Publication type:
- Article
Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian.
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- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 578, doi. 10.1002/jcc.20814
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- Publication type:
- Article
Development of an Automatic Pipeline for Participation in the CELPP Challenge.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 9, p. 4756, doi. 10.3390/ijms23094756
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- Article
Solvents to Fragments to Drugs: MD Applications in Drug Design.
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- Molecules, 2018, v. 23, n. 12, p. 3269, doi. 10.3390/molecules23123269
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- Publication type:
- Article
TuberQ: a Mycobacterium tuberculosis protein druggability database.
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- Database: The Journal of Biological Databases & Curation, 2014, v. 2014, p. 1, doi. 10.1093/database/bau035
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- Publication type:
- Article
Validation of a highly sensitive HaloTag-based assay to evaluate the potency of a novel class of allosteric β-Galactosidase correctors.
- Published in:
- PLoS ONE, 2023, v. 18, n. 11, p. 1, doi. 10.1371/journal.pone.0294437
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- Publication type:
- Article
Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins.
- Published in:
- Proteins, 2001, v. 45, n. 4, p. 428, doi. 10.1002/prot.1159
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- Publication type:
- Article
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories.
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- Bioinformatics, 2011, v. 27, n. 23, p. 3276, doi. 10.1093/bioinformatics/btr550
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- Publication type:
- Article
Molecular simulation methods in drug discovery: a prospective outlook.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 81, doi. 10.1007/s10822-011-9506-1
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- Publication type:
- Article
Allosteric regulation of PKCθ: Understanding multistep phosphorylation and priming by ligands in AGC kinases.
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- Proteins, 2012, v. 80, n. 1, p. 269, doi. 10.1002/prot.23205
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- Publication type:
- Article
Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli F O F 1 -ATP Synthase.
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- Antibiotics (2079-6382), 2022, v. 11, n. 5, p. 557, doi. 10.3390/antibiotics11050557
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- Article
Ligand discovery: Docking points.
- Published in:
- Nature Chemistry, 2014, v. 6, n. 7, p. 560, doi. 10.1038/nchem.1986
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- Publication type:
- Article