Vitalis, A., Parker, D., Radler, F., Vargas-Rosales, P. A., Zhang, Y., Marchand, J.-R., & Caflisch, A. (2025). Parallelized tools for the preparation and curation of large libraries for virtual screening. Journal of Computational Chemistry, 46(7). https://doi.org/10.1002/jcc.70074

Nai, F., Flores-Espinoza, M., Invernizzi, A., Vargas-Rosales, P. A., Bobileva, O., Herok, M., & Caflisch, A. (2023). Small-molecule inhibitors of the m7G-RNA writer METTL1. ACS Bio & Med Chem Au, 4(2), 100-110. https://doi.org/10.1021/acsbiomedchemau.3c00030 (Original work published)

Dalle Vedove, A., Spiliotopoulos, D., D’Agostino, V. G., Marchand, J.-R., Unzue, A., Nevado, C., … Caflisch, A. (2018). Structural analysis of small molecule binding to the BAZ2A and BAZ2B bromodomains. ChemMedChem, 13(14), 1479-1487. https://doi.org/10.1002/cmdc.201800234 (Original work published)

Unzue, A., Cribiú, R., Hoffman, M., Knehans, T., Lafleur, K., Caflisch, A., & Nevado, C. (2018). Iriomoteolides: novel chemical tools to study actin dynamics. Chemical Science, 9(15), 3793-3802. https://doi.org/10.1039/C7SC04286H

Śledź, P., & Caflisch, A. (2018). Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology, 48, 93-102. https://doi.org/10.1016/j.sbi.2017.10.010 (Original work published)

Marchand, J.-R., Dalle Vedove, A., Lolli, G., & Caflisch, A. (2017). Discovery of inhibitors of four bromodomains by fragment-anchored ligand docking. Journal of Chemical Information and Modeling, 57(10), 2584-2597. https://doi.org/10.1021/acs.jcim.7b00336 (Original work published)

Spiliotopoulos, D., Wamhoff, E.-C., Lolli, G., Rademacher, C., & Caflisch, A. (2017). Discovery of BAZ2A bromodomain ligands. European Journal of Medicinal Chemistry, 139, 564-572. https://doi.org/10.1016/j.ejmech.2017.08.028 (Original work published)

Peón, A., Robles, A., Blanco, B., Convertino, M., Thompson, P., Hawkins, A. R., … González-Bello, C. (2017). Reducing the flexibility of type II dehydroquinase for inhibition: A fragment-based approach and molecular dynamics study. ChemMedChem, 12(18), 1512-1524. https://doi.org/10.1002/cmdc.201700396 (Original work published)

Spiliotopoulos, D., Zhu, J., Wamhoff, E.-C., Deerain, N., Marchand, J.-R., Aretz, J., … Caflisch, A. (2017). Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain. Bioorganic & Medicinal Chemistry Letters, 27(11), 2472-2478. https://doi.org/10.1016/j.bmcl.2017.04.001 (Original work published)

Marchand, J.-R., Lolli, G., & Caflisch, A. (2016). Derivatives of 3-amino-2-methylpyridine as BAZ2B bromodomain ligands: In silico discovery and in crystallo validation. Journal of Medicinal Chemistry, 59(21), 9919-9927. https://doi.org/10.1021/acs.jmedchem.6b01258 (Original work published)