Biblio

Found 36 results
Filters: Author is Huang, D.  [Clear All Filters]
2022
Li Y., Bedi R.K, Nai F., von Roten V., Dolbois A., Zálešák F., Nachawati R., Huang D., Caflisch A..  2022.  Structure-based design of ligands of the m6A-RNA reader YTHDC1. European Journal of Medicinal Chemistry Reports. 5:100057.
2021
Dolbois A., Bedi R.K, Bochenkova E., Müller A., Moroz-Omori E.V, Huang D., Caflisch A..  2021.  1,4,9-Triazaspiro[5.5]undecan-2-one derivatives as potent and selective METTL3 inhibitors. Journal of Medicinal Chemistry. 64(17):12738-12760.
Li Y., Bedi R.K, Wiedmer L., Sun X., Huang D., Caflisch A..  2021.  Atomistic and thermodynamic analysis of N6-methyladenosine (mA) recognition by the reader domain of YTHDC1. Journal of Chemical Theory and Computation. 17(2):1240-1249.
Moroz-Omori E.V, Huang D., Bedi R.K, Cheriyamkunnel S.J, Bochenkova E., Dolbois A., Rzeczkowski M.D, Li Y., Wiedmer L., Caflisch A..  2021.  METTL3 inhibitors for epitranscriptomic modulation of cellular processes. ChemMedChem. 16(19):3035-3043.
2020
Dolbois A., Batiste L., Wiedmer L., Dong J., Brütsch M., Huang D., Deerain N., Spiliotopoulos D., Cheng-Sánchez I., Laul E. et al..  2020.  Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers. ACS Medicinal Chemistry Letters. 11(8):1573-1580.
Bedi R.K, Huang D., Wiedmer L., Li Y., Dolbois A., Wojdyla J.A, Sharpe M.E, Caflisch A., Śledź P..  2020.  Selectively disrupting m6A-dependent protein-RNA interactions with fragments. ACS Chemical Biology. 15(3):618-625.
Bedi R.K, Huang D., Eberle S.A, Wiedmer L., Śledź P., Caflisch A..  2020.  Small-molecule inhibitors of METTL3, the major human epitranscriptomic writer. ChemMedChem. 15(9):744-748.
2019
Li Y., Bedi R.K, Wiedmer L., Huang D., Śledź P., Caflisch A..  2019.  Flexible binding of m6A reader protein YTHDC1 to its preferred RNA motif. Journal of Chemical Theory and Computation. 15(12):7004-7014.
2015
Huang D., Caflisch A..  2015.  Evolutionary conserved Tyr169 stabilizes the β2-α2 loop of the prion protein. Journal of the American Chemical Society. 137(8):2948-2957.
Huang D., Caflisch A..  2015.  The roles of the conserved tyrosine in the β2-α2 loop of the prion protein. Prion. 9(6):412-419.
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.
Herrmann U.S, Schütz A.K, Shirani H., Huang D., Saban D., Nuvolone M., Li B., Ballmer B., Åslund A.KO, Mason J.J et al..  2015.  Structure-based drug design identifies polythiophenes as antiprion compounds. Science Translational Medicine. 7(299):299ra123.
2014
Huang D., Rossini E., Steiner S., Caflisch A..  2014.  Structured water molecules in the binding site of bromodomains can be displaced by cosolvent. ChemMedChem. 9(3):573-579.
2013
Steiner S., Magno A., Huang D., Caflisch A..  2013.  Does bromodomain flexibility influence histone recognition? FEBS Letters. 587(14):2158-2163.
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.
2012
Zhao H., Huang D., Caflisch A..  2012.  Discovery of tyrosine kinase inhibitors by docking into an inactive kinase conformation generated by molecular dynamics. ChemMedChem. 7(11):1983-1990.
Huang D., Caflisch A..  2012.  How does Darunavir prevent HIV-1 protease dimerization? Journal of Chemical Theory and Computation. 8(5):1786-1794.
2011
Huang D., Caflisch A..  2011.  The free energy landscape of small molecule unbinding. PLoS Computational Biology. 7(2):e1002002.
Zhao H., Huang D..  2011.  Hydrogen bonding penalty upon ligand binding. PLoS One. 6(6):e19923.
Huang D., Caflisch A..  2011.  Small molecule binding to proteins: Affinity and binding/unbinding dynamics from atomistic simulations. ChemMedChem. 6(9):1578-80.
2010
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.
Huang D., Caflisch A..  2010.  Library screening by fragment-based docking. Journal of Molecular Recognition. 23(2):183-193.
Messner S., Altmeyer M., Zhao H., Pozivil A., Roschitzki B., Gehrig P., Rutishauser D., Huang D., Caflisch A., Hottiger M.O.  2010.  PARP1 ADP-ribosylates lysine residues of the core histone tails. Nucleic Acids Research. 38(19):6350-6362.
Zhou T., Huang D., Caflisch A..  2010.  Quantum mechanical methods for drug design. Current Topics in Medicinal Chemistry. 10(1):33-45.
2009
Ekonomiuk D., Su X.-C., Ozawa K., Bodenreider C., Lim S.P, Yin Z., Keller T.H, Beer D., Patel V., Otting G. et al..  2009.  Discovery of a non-peptidic inhibitor of west nile virus NS3 protease by high-throughput docking. PLoS Neglected Tropical Diseases. 3(1):e356.

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