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Chemistry

D-Index
43
Citations
7629
World Ranking
17149
National Ranking
699

Overview

Xavier Barril is affiliated with the University of Barcelona in Spain and has contributed significantly to the fields of Biochemistry, Genetics and Molecular Biology as well as Medicine. Their research primarily focuses on Molecular Biology, Organic Chemistry, Computational Theory and Mathematics, Physiology, and Materials Chemistry.

The scientist's work encompasses a variety of main topics including Computational Drug Discovery Methods, Protein Structure and Dynamics, Lysosomal Storage Disorders Research, Carbohydrate Chemistry and Synthesis, Protein Degradation and Inhibitors, Sphingolipid Metabolism and Signaling, and Chemical Synthesis and Analysis.

Notable recent publications by Xavier Barril include:

  • "Extended connectivity interaction features: improving binding affinity prediction through chemical description" (2020, Bioinformatics)
  • "Structural Stability Predicts the Binding Mode of Protein-Ligand Complexes" (2020, Journal of Chemical Information and Modeling)
  • "Lenalidomide Stabilizes Protein-Protein Complexes by Turning Labile Intermolecular H-Bonds into Robust Interactions" (2023, Journal of Medicinal Chemistry)
  • "Discovery of a novel kinase hinge binder fragment by dynamic undocking" (2020, RSC Medicinal Chemistry)
  • "Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space" (2021, Journal of Medicinal Chemistry)

Frequent co-authors include Elena Cubero, Ana María García-Collazo, Aida Delgado, Manolo Bellotto, and Serena G. Piticchio.

Xavier Barril has published extensively in several scientific journals, with multiple publications in:

  • Journal of Medicinal Chemistry
  • Journal of Chemical Information and Modeling
  • PLoS ONE
  • Bioorganic Chemistry
  • Molecular Genetics and Metabolism

Best Publications

  • 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

  • 4,5-Diarylisoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer

    Paul A. Brough;Wynne Aherne;Xavier Barril;Jenifer Borgognoni

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

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

  • Understanding and predicting druggability. A high-throughput method for detection of drug binding sites.

    Peter Schmidtke;Xavier Barril;Xavier Barril

  • Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms

    Lisa Wright;Xavier Barril;Brian Dymock;Louisa Sheridan

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

    Brian W Dymock;Xavier Barril;Paul A Brough;Julie E Cansfield

  • New tacrine-huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease.

    Camps P;El Achab R;Morral J;Muñoz-Torrero D

  • Binding site detection and druggability index from first principles.

    Jesus Seco;F. Javier Luque;Xavier Barril

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

    Xavier Barril;S. David Morley

  • Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design

    Peter Schmidtke;F. Javier Luque;James B. Murray;Xavier Barril;Xavier Barril

  • Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease.

    José Marco-Contelles;Rafael León;Cristóbal de los Ríos;Abdelouahid Samadi

  • 3D Structure of Torpedo Californica Acetylcholinesterase Complexed with Huprine X at 2. 1 A Resolution: Kinetic and Molecular Dynamic Correlates.

    H. Dvir;D. M. Wong;M. Harel;X. Barril

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

    Swee Y. Sharp;Chrisostomos Prodromou;Kathy Boxall;Marissa V. Powers

  • 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

    Paul A. Brough;Xavier Barril;Jenifer Borgognoni;Patrick Chene

  • 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

  • Synthesis, in Vitro Pharmacology, and Molecular Modeling of Very Potent Tacrine−Huperzine A Hybrids as Acetylcholinesterase Inhibitors of Potential Interest for the Treatment of Alzheimer's Disease

    P Camps;R El Achab;D M Görbig;J Morral

  • Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites

    Daniel Alvarez-Garcia;Xavier Barril;Xavier Barril

  • Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.

    Josep Lluis Gelpí;Susana G. Kalko;Susana G. Kalko;Xavier Barril;Jordi Cirera

  • 4-Amino derivatives of the Hsp90 inhibitor CCT018159.

    Xavier Barril;Mandy C. Beswick;Adam Collier;Martin J. Drysdale

  • An investigation of structural stability in protein-ligand complexes reveals the balance between order and disorder

    Maciej Majewski;Sergio Ruiz-Carmona;Xavier Barril;Xavier Barril

  • 3-(5-chloro-2,4-dihydroxyphenyl)-Pyrazole-4-carboxamides as inhibitors of the Hsp90 molecular chaperone

    Paul A. Brough;Xavier Barril;Mandy Beswick;Brian W. Dymock

  • Structure-based discovery of a new class of Hsp90 inhibitors.

    Xavier Barril;Paul Brough;Martin Drysdale;Roderick E. Hubbard

Frequent Co-Authors

Modesto Orozco
Modesto Orozco University of Barcelona
F. Javier Luque
F. Javier Luque University of Barcelona
Paul Workman
Paul Workman Institute of Cancer Research
Roderick E. Hubbard
Roderick E. Hubbard University of York
Marcelo A. Martí
Marcelo A. Martí University of Buenos Aires
Florence I. Raynaud
Florence I. Raynaud Institute of Cancer Research
Suzanne A. Eccles
Suzanne A. Eccles Institute of Cancer Research
Laurence H. Pearl
Laurence H. Pearl University of Sussex
Chrisostomos Prodromou
Chrisostomos Prodromou University of Sussex
Manuela Bartolini
Manuela Bartolini University of Bologna

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