Biblio

Found 8 results
Filters: Keyword is fragment-based docking  [Clear All Filters]
2018
Śledź P., Caflisch A..  2018.  Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology. 48:93-102.
2017
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.
2016
Unzue A., Xu M., Dong J., Wiedmer L., Spiliotopoulos D., Caflisch A., Nevado C..  2016.  Fragment-based design of selective nanomolar ligands of the CREBBP bromodomain. Journal of Medicinal Chemistry. 59(4):1350-1356.
2015
Zhao H., Caflisch A..  2015.  Current kinase inhibitors cover a tiny fraction of fragment space. Bioorganic & Medicinal Chemistry Letters. 25(11):2372-2376.
Dong J., Zhao H., Zhou T., Spiliotopoulos D., Rajendran C., Li X.-D., Huang D., Caflisch A..  2015.  Structural analysis of the binding of type I, I1/2, and II inhibitors to eph tyrosine kinases. ACS Medicinal Chemistry Letters. 6(1):79-83.
2014
Pevzner Y., Frugier E., Schalk V., Caflisch A., Woodcock H.L.  2014.  Fragment-based docking: Development of the CHARMMing Web user interface as a platform for computer-aided drug design. Journal of Chemical Information and Modeling. 54(9):2612-2620.
2012
Zhao H., Dong J., Lafleur K., Nevado C., Caflisch A..  2012.  Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics. ACS Medicinal Chemistry Letters. 3(10):834-838.