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Nature Chemistry|February 22, 2017
Dynamic undocking and the quasi-bound state as tools for drug discoverySergio Ruiz-Carmona, Peter Schmidtke, F Javier Luque, et al.Bioorganic & Medicinal Chemistry Letters|October 11, 2005
3-(5-Chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as inhibitors of the Hsp90 molecular chaperonePaul A Brough, Xavier Barril, Mandy Beswick, et al.Bioorganic & Medicinal Chemistry|March 2, 2025
Integrated computational and biosensor-based strategies for the discovery of allosteric SMYD3 ligands using diperodon as a starting pointEdward A FitzGerald, Moira M Rachman, Daniela Cederfelt, et al.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.Plos Computational Biology|April 12, 2014
rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acidsSergio Ruiz-Carmona, Daniel Alvarez-Garcia, Nicolas Foloppe, 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.Nucleic Acids Research|December 2, 2016
Cap analogs modified with 1,2-dithiodiphosphate moiety protect mRNA from decapping and enhance its translational potentialMalwina Strenkowska, Renata Grzela, Maciej Majewski, et al.Pageof 10