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Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation".
Sun S, Fushimi M, Rossetti T, Kaur N, Ferreira J, Miller M, Quast J, van den Heuvel J, Steegborn C, Levin LR, Buck J, Myers RW, Kargman S, Liverton N, Meinke PT, Huggins DJ. Sun S, et al. J Chem Inf Model. 2024 Feb 12;64(3):1106. doi: 10.1021/acs.jcim.4c00068. Epub 2024 Jan 23. J Chem Inf Model. 2024. PMID: 38258980 No abstract available.
Using a Function-First "Scout Fragment"-Based Approach to Develop Allosteric Covalent Inhibitors of Conformationally Dynamic Helicase Mechanoenzymes.
Ramsey JR, Shelton PMM, Heiss TK, Olinares PDB, Vostal LE, Soileau H, Grasso M, Casebeer SW, Adaniya S, Miller M, Sun S, Huggins DJ, Myers RW, Chait BT, Vinogradova EV, Kapoor TM. Ramsey JR, et al. Among authors: sun s. J Am Chem Soc. 2024 Jan 10;146(1):62-67. doi: 10.1021/jacs.3c10581. Epub 2023 Dec 22. J Am Chem Soc. 2024. PMID: 38134034
Using a function-first 'scout fragment'-based approach to develop allosteric covalent inhibitors of conformationally dynamic helicase mechanoenzymes.
Ramsey JR, Shelton PMM, Heiss TK, Olinares PDB, Vostal LE, Soileau H, Grasso M, Warrington S, Adaniya S, Miller M, Sun S, Huggins DJ, Myers RW, Chait BT, Vinogradova EV, Kapoor TM. Ramsey JR, et al. Among authors: sun s. bioRxiv [Preprint]. 2023 Sep 26:2023.09.25.559391. doi: 10.1101/2023.09.25.559391. bioRxiv. 2023. PMID: 37808863 Free PMC article. Updated. Preprint.
Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors.
Michino M, Beautrait A, Boyles NA, Nadupalli A, Dementiev A, Sun S, Ginn J, Baxt L, Suto R, Bryk R, Jerome SV, Huggins DJ, Vendome J. Michino M, et al. Among authors: sun s. ACS Bio Med Chem Au. 2023 Sep 8;3(6):507-515. doi: 10.1021/acsbiomedchemau.3c00046. eCollection 2023 Dec 20. ACS Bio Med Chem Au. 2023. PMID: 38144256 Free PMC article.
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