Lista de obras - Xavier Barril - Dominio Público Uruguay

3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates

artículo científico publicado en 2002

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules.

artículo científico publicado en 2012

A fluorescence polarization assay for inhibitors of Hsp90.

artículo científico publicado en 2006

Binding site detection and druggability index from first principles.

artículo científico publicado en 2009

Combining hit identification strategies: fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone

artículo científico publicado en 2009

Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FOF1-ATP Synthase

artículo científico publicado en 2022

Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets.

artículo científico publicado en 2004

Detecting similar binding pockets to enable systems polypharmacology

artículo científico publicado en 2017

Development of an Automatic Pipeline for Participation in the CELPP Challenge

artículo científico publicado en 2022

Dynamic undocking and the quasi-bound state as tools for drug discovery

artículo científico publicado en 2016

Ensemble Docking from Homology Models.

artículo científico publicado en 2010

How accurate can molecular dynamics/linear response and Poisson-Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case

article published in 2001

Identification and Characterization of a Secondary Sodium-Binding Site and the Main Selectivity Determinants in the Human Concentrative Nucleoside Transporter 3.

artículo científico publicado en 2017

Incorporating protein flexibility into docking and structure-based drug design.

artículo científico

Inherent conformational flexibility of F1-ATPase α-subunit.

artículo científico publicado en 2016

Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues

artículo científico publicado en 2007

Ligand discovery: Docking points

artículo científico publicado en 2014

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

artículo científico publicado en 2011

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.

artículo científico publicado en 2017

Molecular simulation methods in drug discovery: a prospective outlook ⬇️

artículo científico publicado el 8 de diciembre de 2011

Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites

artículo científico publicado en 2014

Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design

artículo científico publicado en 2005

Pharmacological chaperones for enzyme enhancement therapy in genetic diseases.

artículo científico

Predicting how drug molecules bind to their protein targets

scientific article published on 21 July 2018

Protein Flexibility and Ligand Recognition: Challenges for Molecular Modeling ⬇️

artículo científico publicado el 1 de enero de 2011

Rational design of reversible acetylcholinesterase inhibitors.

artículo científico publicado en 2002

Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design

artículo científico publicado en 2014

Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins.

artículo científico publicado en 1998

Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design

artículo científico publicado en 2011

Solvents to Fragments to Drugs: MD Applications in Drug Design

article by Lucas A Defelipe et al published 11 December 2018 in Molecules

Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes

scientific article published on 28 February 2020

Structure-based discovery of a new class of Hsp90 inhibitors

artículo científico publicado en 2005

Toward accurate relative energy predictions of the bioactive conformation of drugs

artículo científico publicado en 2009

TuberQ: a Mycobacterium tuberculosis protein druggability database

artículo científico publicado en 2014

Unveiling the full potential of flexible receptor docking using multiple crystallographic structures

artículo científico publicado en 2005

VAV3 mediates resistance to breast cancer endocrine therapy.

artículo científico publicado en 2014

rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids

artículo científico publicado en 2014

Lista de obras de Xavier Barril

3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules.

A fluorescence polarization assay for inhibitors of Hsp90.

Binding site detection and druggability index from first principles.

Combining hit identification strategies: fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone

Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FOF1-ATP Synthase

Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets.

Detecting similar binding pockets to enable systems polypharmacology

Development of an Automatic Pipeline for Participation in the CELPP Challenge

Dynamic undocking and the quasi-bound state as tools for drug discovery

Ensemble Docking from Homology Models.

How accurate can molecular dynamics/linear response and Poisson-Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case

Identification and Characterization of a Secondary Sodium-Binding Site and the Main Selectivity Determinants in the Human Concentrative Nucleoside Transporter 3.

Incorporating protein flexibility into docking and structure-based drug design.

Inherent conformational flexibility of F1-ATPase α-subunit.

Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues

Ligand discovery: Docking points

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

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.

Molecular simulation methods in drug discovery: a prospective outlook ⬇️

Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites

Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design

Pharmacological chaperones for enzyme enhancement therapy in genetic diseases.

Predicting how drug molecules bind to their protein targets

Protein Flexibility and Ligand Recognition: Challenges for Molecular Modeling ⬇️

Rational design of reversible acetylcholinesterase inhibitors.

Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design

Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins.

Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design

Solvents to Fragments to Drugs: MD Applications in Drug Design

Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes

Structure-based discovery of a new class of Hsp90 inhibitors

Toward accurate relative energy predictions of the bioactive conformation of drugs

TuberQ: a Mycobacterium tuberculosis protein druggability database

Unveiling the full potential of flexible receptor docking using multiple crystallographic structures

VAV3 mediates resistance to breast cancer endocrine therapy.

rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids