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Navigating large chemical spaces in early-phase drug discovery.
Korn M, Ehrt C, Ruggiu F, Gastreich M, Rarey M. Korn M, et al. Among authors: rarey m. Curr Opin Struct Biol. 2023 Jun;80:102578. doi: 10.1016/j.sbi.2023.102578. Epub 2023 Apr 4. Curr Opin Struct Biol. 2023. PMID: 37019067 Free article. Review.
SMARTS.plus - A Toolbox for Chemical Pattern Design.
Ehrt C, Krause B, Schmidt R, Ehmki ESR, Rarey M. Ehrt C, et al. Among authors: rarey m. Mol Inform. 2020 Dec;39(12):e2000216. doi: 10.1002/minf.202000216. Epub 2020 Oct 8. Mol Inform. 2020. PMID: 32997890 Free PMC article.
X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Günther S, Reinke PYA, Fernández-García Y, Lieske J, Lane TJ, Ginn HM, Koua FHM, Ehrt C, Ewert W, Oberthuer D, Yefanov O, Meier S, Lorenzen K, Krichel B, Kopicki JD, Gelisio L, Brehm W, Dunkel I, Seychell B, Gieseler H, Norton-Baker B, Escudero-Pérez B, Domaracky M, Saouane S, Tolstikova A, White TA, Hänle A, Groessler M, Fleckenstein H, Trost F, Galchenkova M, Gevorkov Y, Li C, Awel S, Peck A, Barthelmess M, Schlünzen F, Lourdu Xavier P, Werner N, Andaleeb H, Ullah N, Falke S, Srinivasan V, França BA, Schwinzer M, Brognaro H, Rogers C, Melo D, Zaitseva-Doyle JJ, Knoska J, Peña-Murillo GE, Mashhour AR, Hennicke V, Fischer P, Hakanpää J, Meyer J, Gribbon P, Ellinger B, Kuzikov M, Wolf M, Beccari AR, Bourenkov G, von Stetten D, Pompidor G, Bento I, Panneerselvam S, Karpics I, Schneider TR, Garcia-Alai MM, Niebling S, Günther C, Schmidt C, Schubert R, Han H, Boger J, Monteiro DCF, Zhang L, Sun X, Pletzer-Zelgert J, Wollenhaupt J, Feiler CG, Weiss MS, Schulz EC, Mehrabi P, Karničar K, Usenik A, Loboda J, Tidow H, Chari A, Hilgenfeld R, Uetrecht C, Cox R, Zaliani A, Beck T, Rarey M, Günther S, Turk D, Hinrichs W, Chapman HN, Pearson AR, Betzel C, Meents A. Günther S, et al. Among authors: rarey m. Science. 2021 May 7;372(6542):642-646. doi: 10.1126/science.abf7945. Epub 2021 Apr 2. Science. 2021. PMID: 33811162 Free PMC article.
ProteinsPlus: a comprehensive collection of web-based molecular modeling tools.
Schöning-Stierand K, Diedrich K, Ehrt C, Flachsenberg F, Graef J, Sieg J, Penner P, Poppinga M, Ungethüm A, Rarey M. Schöning-Stierand K, et al. Among authors: rarey m. Nucleic Acids Res. 2022 Jul 5;50(W1):W611-W615. doi: 10.1093/nar/gkac305. Nucleic Acids Res. 2022. PMID: 35489057 Free PMC article.
FastGrow: on-the-fly growing and its application to DYRK1A.
Penner P, Martiny V, Bellmann L, Flachsenberg F, Gastreich M, Theret I, Meyer C, Rarey M. Penner P, et al. Among authors: rarey m. J Comput Aided Mol Des. 2022 Sep;36(9):639-651. doi: 10.1007/s10822-022-00469-y. Epub 2022 Aug 22. J Comput Aided Mol Des. 2022. PMID: 35989379 Free PMC article.
158 results