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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. 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
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field.
D'Amore L, Hahn DF, Dotson DL, Horton JT, Anwar J, Craig I, Fox T, Gobbi A, Lakkaraju SK, Lucas X, Meier K, Mobley DL, Narayanan A, Schindler CEM, Swope WC, In 't Veld PJ, Wagner J, Xue B, Tresadern G. D'Amore L, et al. Among authors: schindler cem. J Chem Inf Model. 2022 Dec 12;62(23):6094-6104. doi: 10.1021/acs.jcim.2c01185. Epub 2022 Nov 26. J Chem Inf Model. 2022. PMID: 36433835 Free PMC article.
Discovery of Cycloalkyl[c]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2α Inhibitors.
Buchstaller HP, Sala-Hojman A, Leiendecker M, Albers J, Anlauf U, Berges N, Dong L, Fuchß T, Germann M, Knehans T, Krier M, Lecomte M, Müller D, Müller SR, Leuthner B, Lindemann R, Musil D, Nowak M, Reither V, Rettig C, Schindler CEM, Pakulska U, Spuck D, Wegener A, Zarębski A. Buchstaller HP, et al. Among authors: schindler cem. J Med Chem. 2023 Jul 13;66(13):8666-8686. doi: 10.1021/acs.jmedchem.3c00332. Epub 2023 Jul 5. J Med Chem. 2023. PMID: 37403966
The experiment is the limit.
Schindler CEM, Kuhn D, Hartung IV. Schindler CEM, et al. Nat Rev Chem. 2023 Nov;7(11):752-753. doi: 10.1038/s41570-023-00552-4. Nat Rev Chem. 2023. PMID: 37880428 No abstract available.
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein.
Li F, Ackloo S, Arrowsmith CH, Ban F, Barden CJ, Beck H, Beránek J, Berenger F, Bolotokova A, Bret G, Breznik M, Carosati E, Chau I, Chen Y, Cherkasov A, Corte DD, Denzinger K, Dong A, Draga S, Dunn I, Edfeldt K, Edwards A, Eguida M, Eisenhuth P, Friedrich L, Fuerll A, Gardiner SS, Gentile F, Ghiabi P, Gibson E, Glavatskikh M, Gorgulla C, Guenther J, Gunnarsson A, Gusev F, Gutkin E, Halabelian L, Harding RJ, Hillisch A, Hoffer L, Hogner A, Houliston S, Irwin JJ, Isayev O, Ivanova A, Jacquemard C, Jarrett AJ, Jensen JH, Kireev D, Kleber J, Koby SB, Koes D, Kumar A, Kurnikova MG, Kutlushina A, Lessel U, Liessmann F, Liu S, Lu W, Meiler J, Mettu A, Minibaeva G, Moretti R, Morris CJ, Narangoda C, Noonan T, Obendorf L, Pach S, Pandit A, Perveen S, Poda G, Polishchuk P, Puls K, Pütter V, Rognan D, Roskams-Edris D, Schindler C, Sindt F, Spiwok V, Steinmann C, Stevens RL, Talagayev V, Tingey D, Vu O, Walters WP, Wang X, Wang Z, Wolber G, Wolf CA, Wortmann L, Zeng H, Zepeda CA, Zhang KYJ, Zhang J, Zheng S, Schapira M. Li F, et al. J Chem Inf Model. 2024 Nov 25;64(22):8521-8536. doi: 10.1021/acs.jcim.4c01267. Epub 2024 Nov 5. J Chem Inf Model. 2024. PMID: 39499532
High-Throughput Screening and Proteomic Characterization of Compounds Targeting Myeloid-Derived Suppressor Cells.
Krumm J, Petrova E, Lechner S, Mergner J, Boehm HH, Prestipino A, Steinbrunn D, Deline ML, Koetzner L, Schindler C, Helming L, Fromme T, Klingenspor M, Hahne H, Pieck JC, Kuster B. Krumm J, et al. Mol Cell Proteomics. 2023 Sep;22(9):100632. doi: 10.1016/j.mcpro.2023.100632. Epub 2023 Aug 14. Mol Cell Proteomics. 2023. PMID: 37586548 Free PMC article.
19 results