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Journal of Chemical Information and Modeling|March 21, 2017
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy PredictionsJuan Pablo Arcon, Lucas A Defelipe, Carlos P Modenutti, et al.Bioorganic & Medicinal Chemistry|July 22, 2008
New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection propertiesRafael León, Cristóbal de los Ríos, José Marco-Contelles, et al.Journal of Chemical Information and Computer Sciences|November 24, 2004
Design and characterization of libraries of molecular fragments for use in NMR screening against protein targetsNicolas Baurin, Fareed Aboul-Ela, Xavier Barril, et al.Bioorganic Chemistry|February 26, 2022
Revealing 2-dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as sphingosine kinase 2 inhibitors: Some hints on the structural basis for selective inhibitionMacarena Corro-Morón, Albert Granell, Varbina Ivanova, et al.Bioorganic & Medicinal Chemistry Letters|December 31, 2003
Adenine derived inhibitors of the molecular chaperone HSP90-SAR explained through multiple X-ray structuresBrian Dymock, Xavier Barril, Mandy Beswick, et al.Plos One|May 20, 2024
Discovery of allosteric regulators with clinical potential to stabilize alpha-L-iduronidase in mucopolysaccharidosis type IElena Cubero, Ana Ruano, Aida Delgado, et al.Journal of Medicinal Chemistry|September 23, 2024
Use of the Novel Site-Directed Enzyme Enhancement Therapy (SEE-Tx) Drug Discovery Platform to Identify Pharmacological Chaperones for Glutaric Acidemia Type 1Madalena Barroso, Alexandra Puchwein-Schwepcke, Lars Buettner, et al.International Journal of Molecular Sciences|May 4, 2026
Development of Small-Molecule Allosteric Modulators of Beta-Galactosidase (β-Gal) for the Treatment of GM1 Gangliosidosis and Morquio BNatàlia Pérez-Carmona, Elena Cubero, Ana Ruano, et al.Angewandte Chemie (International Ed. in English)|November 21, 2025
Water Networks as Hydrophobic Recognition Motifs in ProteinsSerena G Piticchio, Miriam Martínez-Cartró, Salvatore Scaffidi, et al.Journal of Medicinal Chemistry|June 25, 2005
Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based designBrian W Dymock, Xavier Barril, Paul A Brough, et al.Pageof 8