Biblio

Found 15 results
Filters: Keyword is Drug Discovery  [Clear All Filters]
2025
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)
2023
Nai F., Flores-Espinoza M.P., 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.
2018
Unzue A., Cribiú R., Hoffman MM, Knehans T., Lafleur K., Caflisch A., Nevado C..  2018.  Iriomoteolides: novel chemical tools to study actin dynamics. Chemical Science. 9(15):3793-3802.
Śledź P., Caflisch A..  2018.  Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology. 48:93-102.
Dalle Vedove A., Spiliotopoulos D., D'Agostino V.G, Marchand J.-R., Unzue A., Nevado C., Lolli G., Caflisch A..  2018.  Structural analysis of small molecule binding to the BAZ2A and BAZ2B bromodomains. ChemMedChem. 13(14):1479-1487.
2017
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.
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.
Peón A., Robles A., Blanco B., Convertino M., Thompson P., Hawkins A.R, Caflisch A., 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.
Spiliotopoulos D., Zhu J., Wamhoff E.-C., Deerain N., Marchand J.-R., Aretz J., Rademacher C., Caflisch A..  2017.  Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain. Bioorganic & Medicinal Chemistry Letters. 27(11):2472-2478.
2016
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.
2014
Zhao H., Gartenmann L., Dong J., Spiliotopoulos D., Caflisch A..  2014.  Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking. Bioorganic & Medicinal Chemistry Letters. 24(11):2493-2496.
Novinec M., Korenč M., Caflisch A., Ranganathan R., Lenarčič B., Baici A..  2014.  A novel allosteric mechanism in the cysteine peptidase cathepsin K discovered by computational methods. Nature Communications. 5:3287.
2009
Zhou T., Caflisch A..  2009.  Data management system for distributed virtual screening. Journal of Chemical Information and Modeling. 49(1):145-152.
Friedman R., Caflisch A..  2009.  Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring. ChemMedChem. 4(8):1317-1326.
2008
Kolb P., Kipouros C.B, Huang D., Caflisch A..  2008.  Structure-based tailoring of compound libraries for high-throughput screening: Discovery of novel EphB4 kinase inhibitors. Proteins: Structure, Function, and Bioinformatics. 73(1):11-18.