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Page 1
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects.
Schindler CEM, Baumann H, Blum A, Böse D, Buchstaller HP, Burgdorf L, Cappel D, Chekler E, Czodrowski P, Dorsch D, Eguida MKI, Follows B, Fuchß T, Grädler U, Gunera J, Johnson T, Jorand Lebrun C, Karra S, Klein M, Knehans T, Koetzner L, Krier M, Leiendecker M, Leuthner B, Li L, Mochalkin I, Musil D, Neagu C, Rippmann F, Schiemann K, Schulz R, Steinbrecher T, Tanzer EM, Unzue Lopez A, Viacava Follis A, Wegener A, Kuhn D. Schindler CEM, et al. Among authors: gunera j. J Chem Inf Model. 2020 Nov 23;60(11):5457-5474. doi: 10.1021/acs.jcim.0c00900. Epub 2020 Sep 3. J Chem Inf Model. 2020. PMID: 32813975
Identification of Methionine Aminopeptidase-2 (MetAP-2) Inhibitor M8891: A Clinical Compound for the Treatment of Cancer.
Heinrich T, Seenisamy J, Becker F, Blume B, Bomke J, Dietz M, Eckert U, Friese-Hamim M, Gunera J, Hansen K, Leuthner B, Musil D, Pfalzgraf J, Rohdich F, Siegl C, Spuck D, Wegener A, Zenke FT. Heinrich T, et al. Among authors: gunera j. J Med Chem. 2019 Dec 26;62(24):11119-11134. doi: 10.1021/acs.jmedchem.9b01070. Epub 2019 Dec 3. J Med Chem. 2019. PMID: 31725285
Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106.
Heinrich T, Peterson C, Schneider R, Garg S, Schwarz D, Gunera J, Seshire A, Kötzner L, Schlesiger S, Musil D, Schilke H, Doerfel B, Diehl P, Böpple P, Lemos AR, Sousa PMF, Freire F, Bandeiras TM, Carswell E, Pearson N, Sirohi S, Hooker M, Trivier E, Broome R, Balsiger A, Crowden A, Dillon C, Wienke D. Heinrich T, et al. Among authors: gunera j. J Med Chem. 2022 Jul 14;65(13):9206-9229. doi: 10.1021/acs.jmedchem.2c00403. Epub 2022 Jun 28. J Med Chem. 2022. PMID: 35763499
Structure-based development of a subtype-selective orexin 1 receptor antagonist.
Hellmann J, Drabek M, Yin J, Gunera J, Pröll T, Kraus F, Langmead CJ, Hübner H, Weikert D, Kolb P, Rosenbaum DM, Gmeiner P. Hellmann J, et al. Among authors: gunera j. Proc Natl Acad Sci U S A. 2020 Jul 28;117(30):18059-18067. doi: 10.1073/pnas.2002704117. Epub 2020 Jul 15. Proc Natl Acad Sci U S A. 2020. PMID: 32669442 Free PMC article.
MoA Studies of the TEAD P-Site Binding Ligand MSC-4106 and Its Optimization to TEAD1-Selective Amide M3686.
Heinrich T, Schwarz D, Petersson C, Gunera J, Garg S, Schneider R, Keil M, Grimmeisen L, Unzue Lopez A, Albers L, Schlesiger S, Gambardella A, Bomke J, Carswell E, Schilke H, Diehl P, Doerfel B, Musil D, Trivier E, Broome R, Marshall S, Balsiger A, Friedrich E, Lemos AR, Santos SP, Sousa PMF, Freire F, Bandeiras TM, Bortoluzzi A, Wienke D. Heinrich T, et al. Among authors: gunera j. J Med Chem. 2024 Dec 20. doi: 10.1021/acs.jmedchem.4c01949. Online ahead of print. J Med Chem. 2024. PMID: 39704449
Discovery of reversible and covalent TEAD 1 selective inhibitors MSC-1254 and MSC-5046 based on one scaffold.
Carswell E, Heinrich T, Petersson C, Gunera J, Garg S, Schwarz D, Schlesiger S, Fischer F, Eichhorn T, Calder M, Smith G, MacDonald E, Wilson H, Hazel K, Trivier E, Broome R, Balsiger A, Sirohi S, Musil D, Freire F, Schilke H, Dillon C, Wienke D. Carswell E, et al. Among authors: gunera j. Bioorg Med Chem Lett. 2024 Dec 1;114:129981. doi: 10.1016/j.bmcl.2024.129981. Epub 2024 Oct 5. Bioorg Med Chem Lett. 2024. PMID: 39369801