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Xavier Barril
Researcher at University of Barcelona
Publications - 101
Citations - 5991
Xavier Barril is an academic researcher from University of Barcelona. The author has contributed to research in topics: Virtual screening & Solvation. The author has an hindex of 36, co-authored 93 publications receiving 5322 citations. Previous affiliations of Xavier Barril include Autonomous University of Barcelona & Catalan Institution for Research and Advanced Studies.
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Journal ArticleDOI
NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
Suzanne A. Eccles,Andrew Massey,Florence I. Raynaud,Swee Y. Sharp,Gary Box,Melanie Valenti,Lisa Patterson,Alexis De Haven Brandon,Sharon Gowan,F. E. Boxall,Wynne Aherne,Martin G. Rowlands,Angela Hayes,Vanessa Martins,Frederique Urban,Kathy Boxall,Chrisostomos Prodromou,Laurence H. Pearl,Karen James,Thomas P. Matthews,Kwai-Ming Cheung,Andrew Kalusa,Keith Jones,Edward McDonald,Xavier Barril,Paul Brough,Julie E. Cansfield,Brian Dymock,Martin J. Drysdale,Harry Finch,Rob Howes,Roderick E. Hubbard,Alan Surgenor,Paul Webb,Michael Wood,Lisa Wright,Paul Workman +36 more
TL;DR: The data show that NVP-AUY922 is a potent, novel inhibitor of HSP90, acting via several processes (cytostasis, apoptosis, invasion, and angiogenesis) to inhibit tumor growth and metastasis.
Journal ArticleDOI
4,5-Diarylisoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
Paul Brough,Wynne Aherne,Xavier Barril,Jenifer Borgognoni,Kathy Boxall,Julie E. Cansfield,Kwai-Ming J. Cheung,Ian Collins,Nicholas G. M. Davies,Martin J. Drysdale,Brian Dymock,Suzanne A. Eccles,Harry Finch,Alexandra Fink,Angela Hayes,R. Howes,Roderick E. Hubbard,Karen James,Allan M. Jordan,Andrea M. Lockie,Vanessa Martins,Andrew Massey,Thomas P. Matthews,Edward McDonald,Christopher J. Northfield,Laurence H. Pearl,Chrisostomos Prodromou,Stuart C. Ray,Florence I. Raynaud,Stephen D. Roughley,Swee Y. Sharp,Allan E. Surgenor,D. Lee Walmsley,Paul Webb,Michael Wood,Paul Workman,Lisa Wright +36 more
TL;DR: The structure-based design, synthesis, structure-activity relationships and pharmacokinetics of potent small-molecule inhibitors of Hsp90 based on the 4,5-diarylisoxazole scaffold are described and analogues from this series have high affinity for HSp90, as measured in a fluorescence polarization (FP) competitive binding assay, and are active in cancer cell lines.
Journal ArticleDOI
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 +8 more
TL;DR: The rDock as discussed by the authors is a molecular docking program developed at Vernalis for high-throughput virtual screening (HTVS) applications, which can be used against proteins and nucleic acids, and allows the user to incorporate additional constraints and information as a bias to guide docking.
Journal ArticleDOI
Understanding and predicting druggability. A high-throughput method for detection of drug binding sites.
TL;DR: A set of druggable and nondruggable cavities has been compiled in a collaborative platform that can be used, contributed, and curated by the community and reveals that polar groups in druggability binding sites have properties that enable them to play a decisive role in ligand recognition.
Journal ArticleDOI
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories
TL;DR: A new method, called MDpocket, is described, providing a fast, free and open-source tool for tracking small molecule binding sites and gas migration pathways on molecular dynamics trajectories or other conformational ensembles.