Biblio

Found 19 results
Filters: Author is Caflisch, A. and Keyword is Structure-Activity Relationship  [Clear All Filters]
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.
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.
Unzue A., Lafleur K., Zhao H., Zhou T., Dong J., Kolb P., Liebl J., Zahler S., Caflisch A., Nevado C..  2016.  Three stories on Eph kinase inhibitors: From in silico discovery to in vivo validation. European Journal of Medicinal Chemistry. 112:347-366.
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.
Unzue A., Dong J., Lafleur K., Zhao H., Frugier E., Caflisch A., Nevado C..  2014.  Pyrrolo[3,2-b]quinoxaline derivatives as types I1/2 and II Eph tyrosine kinase inhibitors: Structure-based design, synthesis, and in vivo validation. Journal of Medicinal Chemistry. 57(15):6834-6844.
2013
Scherzer-Attali R., Convertino M., Pellarin R., Gazit E., Segal D., Caflisch A..  2013.  Methylations of tryptophan-modified naphthoquinone affect its inhibitory potential toward Aβ aggregation. The Journal of Physical Chemistry B. 117(6):1780-1789.
Lafleur K., Dong J., Huang D., Caflisch A., Nevado C..  2013.  Optimization of inhibitors of the tyrosine kinase EphB4. 2. Cellular potency improvement and binding mode validation by X-ray crystallography. Journal of Medicinal Chemistry. 56(1):84-96.
2011
Frydman-Marom A., Convertino M., Pellarin R., Lampel A., Shaltiel-Karyo R., Segal D., Caflisch A., Shalev D.E, Gazit E..  2011.  Structural basis for inhibiting β-amyloid oligomerization by a non-coded β-breaker-substituted endomorphin analogue. ACS Chemical Biology. 6(11):1265-1276.
2010
Zhou T., Lafleur K., Caflisch A..  2010.  Complementing ultrafast shape recognition with an optical isomerism descriptor. Journal of Molecular Graphics and Modelling. 29(3):443-449.
Zhou T., Caflisch A..  2010.  High-throughput virtual screening using quantum mechanical probes: Discovery of selective kinase inhibitors. ChemMedChem. 5(7):1007-1014.
Huang D., Zhou T., Lafleur K., Nevado C., Caflisch A..  2010.  Kinase selectivity potential for inhibitors targeting the ATP binding site: A network analysis. Bioinformatics. 26(2):198-204.
2009
Friedman R., Caflisch A..  2009.  Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring. ChemMedChem. 4(8):1317-1326.
Bodenreider C., Beer D., Keller T.H, Sonntag S., Wen D., Yap L., Yau Y.H, Shochat S.G, Huang D., Zhou T. et al..  2009.  A fluorescence quenching assay to discriminate between specific and nonspecific inhibitors of dengue virus protease. Analytical Biochemistry. 395(2):195-204.
Lafleur K., Huang D., Zhou T., Caflisch A., Nevado C..  2009.  Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4). Journal of Medicinal Chemistry. 52(20):6433-6446.
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.
2005
Huang D., Lüthi U., Kolb P., Edler K., Cecchini M., Audetat S., Barberis A., Caflisch A..  2005.  Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations. Journal of Medicinal Chemistry. 48(16):5108-5111.
2003
Caflisch A..  2003.  Folding for binding or binding for folding? Trends in Biotechnology. 21(10):423-425.
1999
Apostolakis J., Caflisch A..  1999.  Computational ligand design. Combinatorial Chemistry & High Throughput Screening. 2(2):91-104.
1993
Caflisch A., Miranker A., Karplus M..  1993.  Multiple copy simultaneous search and construction of ligands in binding sites: Application to inhibitors of HIV-1 aspartic proteinase. Journal of Medicinal Chemistry. 36(15):2142-2167.