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Bioinformatics (Oxford, England)|July 16, 2002
Ligand-induced changes in the binding sites of proteinsXavier Fradera, Xavier De La Cruz, Carlos H T P Silva, et al.Bioorganic Chemistry|February 29, 2024
Targeting dihydroceramide desaturase 1 (Des1): Syntheses of ceramide analogues with a rigid scaffold, inhibitory assays, and AlphaFold2-assisted structural insights reveal cyclopropenone PR280 as a potent inhibitorPablo Rivero, Varbina Ivanova, Xavier Barril, et al.Acta Crystallographica. Section F, Structural Biology and Crystallization Communications|April 17, 2012
High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitorsXavier Fradera, Bert Kazemier, Emma Carswell, et al.RSC Medicinal Chemistry|January 22, 2021
Discovery of a novel kinase hinge binder fragment by dynamic undockingMoira Rachman, Dávid Bajusz, Anasztázia Hetényi, et al.Journal of Computer-Aided Molecular Design|July 17, 2017
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoRYvonne Westermaier, Sergio Ruiz-Carmona, Isabelle Theret, et al.Journal of Chemical Information and Modeling|August 3, 2019
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual ScreeningJuan Pablo Arcon, Lucas A Defelipe, Elias D Lopez, et al.Journal of the American Chemical Society|May 8, 2023
Multi-Responsive Eight-State Bis(acridinium-Zn(II) porphyrin) ReceptorAmy Edo-Osagie, Dylan Serillon, Federica Ruani, et al.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.Pageof 13