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Page 1
The Mac1 ADP-ribosylhydrolase is a Therapeutic Target for SARS-CoV-2.
Suryawanshi RK, Jaishankar P, Correy GJ, Rachman MM, O'Leary PC, Taha TY, Zapatero-Belinchón FJ, McCavittMalvido M, Doruk YU, Stevens MGV, Diolaiti ME, Jogalekar MP, Richards AL, Montano M, Rosecrans J, Matthay M, Togo T, Gonciarz RL, Gopalkrishnan S, Neitz RJ, Krogan NJ, Swaney DL, Shoichet BK, Ott M, Renslo AR, Ashworth A, Fraser JS. Suryawanshi RK, et al. Among authors: rachman mm. bioRxiv [Preprint]. 2024 Aug 29:2024.08.08.606661. doi: 10.1101/2024.08.08.606661. bioRxiv. 2024. PMID: 39149230 Free PMC article. Preprint.
Discovery of a novel kinase hinge binder fragment by dynamic undocking.
Rachman M, Bajusz D, Hetényi A, Scarpino A, Merő B, Egyed A, Buday L, Barril X, Keserű GM. Rachman M, et al. RSC Med Chem. 2020 Mar 4;11(5):552-558. doi: 10.1039/c9md00519f. eCollection 2020 May 1. RSC Med Chem. 2020. PMID: 33479656 Free PMC article.
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2.
Gahbauer S, Correy GJ, Schuller M, Ferla MP, Doruk YU, Rachman M, Wu T, Diolaiti M, Wang S, Neitz RJ, Fearon D, Radchenko D, Moroz Y, Irwin JJ, Renslo AR, Taylor JC, Gestwicki JE, von Delft F, Ashworth A, Ahel I, Shoichet BK, Fraser JS. Gahbauer S, et al. bioRxiv [Preprint]. 2022 Jul 28:2022.06.27.497816. doi: 10.1101/2022.06.27.497816. bioRxiv. 2022. Update in: Proc Natl Acad Sci U S A. 2023 Jan 10;120(2):e2212931120. doi: 10.1073/pnas.2212931120 PMID: 35794891 Free PMC article. Updated. Preprint.
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Gahbauer S, Correy GJ, Schuller M, Ferla MP, Doruk YU, Rachman M, Wu T, Diolaiti M, Wang S, Neitz RJ, Fearon D, Radchenko DS, Moroz YS, Irwin JJ, Renslo AR, Taylor JC, Gestwicki JE, von Delft F, Ashworth A, Ahel I, Shoichet BK, Fraser JS. Gahbauer S, et al. Proc Natl Acad Sci U S A. 2023 Jan 10;120(2):e2212931120. doi: 10.1073/pnas.2212931120. Epub 2023 Jan 4. Proc Natl Acad Sci U S A. 2023. PMID: 36598939 Free PMC article.
Extensive exploration of structure activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment merging and active learning.
Correy GJ, Rachman M, Togo T, Gahbauer S, Doruk YU, Stevens M, Jaishankar P, Kelley B, Goldman B, Schmidt M, Kramer T, Ashworth A, Riley P, Shoichet BK, Renslo AR, Walters WP, Fraser JS. Correy GJ, et al. bioRxiv [Preprint]. 2024 Aug 26:2024.08.25.609621. doi: 10.1101/2024.08.25.609621. bioRxiv. 2024. PMID: 39253507 Free PMC article. Preprint.
Ligand recognition and allosteric modulation of the human MRGPRX1 receptor.
Liu Y, Cao C, Huang XP, Gumpper RH, Rachman MM, Shih SL, Krumm BE, Zhang S, Shoichet BK, Fay JF, Roth BL. Liu Y, et al. Among authors: rachman mm. Nat Chem Biol. 2023 Apr;19(4):416-422. doi: 10.1038/s41589-022-01173-6. Epub 2022 Oct 27. Nat Chem Biol. 2023. PMID: 36302898
Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase.
Talibov VO, Fabini E, FitzGerald EA, Tedesco D, Cederfeldt D, Talu MJ, Rachman MM, Mihalic F, Manoni E, Naldi M, Sanese P, Forte G, Lepore Signorile M, Barril X, Simone C, Bartolini M, Dobritzsch D, Del Rio A, Danielson UH. Talibov VO, et al. Among authors: rachman mm. Chembiochem. 2021 May 4;22(9):1597-1608. doi: 10.1002/cbic.202000736. Epub 2021 Feb 11. Chembiochem. 2021. PMID: 33400854 Free PMC article.