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Synthon-based ligand discovery in virtual libraries of over 11 billion compounds.
Sadybekov AA, Sadybekov AV, Liu Y, Iliopoulos-Tsoutsouvas C, Huang XP, Pickett J, Houser B, Patel N, Tran NK, Tong F, Zvonok N, Jain MK, Savych O, Radchenko DS, Nikas SP, Petasis NA, Moroz YS, Roth BL, Makriyannis A, Katritch V. Sadybekov AA, et al. Among authors: jain mk. Nature. 2022 Jan;601(7893):452-459. doi: 10.1038/s41586-021-04220-9. Epub 2021 Dec 15. Nature. 2022. PMID: 34912117 Free PMC article.
Design, Synthesis, and Characterization of [18F]mG2P026 as a High-Contrast PET Imaging Ligand for Metabotropic Glutamate Receptor 2.
Yuan G, Dhaynaut M, Guehl NJ, Afshar S, Huynh D, Moon SH, Iyengar SM, Jain MK, Pickett JE, Kang HJ, Ondrechen MJ, El Fakhri G, Normandin MD, Brownell AL. Yuan G, et al. Among authors: jain mk. J Med Chem. 2022 Jul 28;65(14):9939-9954. doi: 10.1021/acs.jmedchem.2c00593. Epub 2022 Jul 8. J Med Chem. 2022. PMID: 35802702 Free PMC article.
Structures of the entire human opioid receptor family.
Wang Y, Zhuang Y, DiBerto JF, Zhou XE, Schmitz GP, Yuan Q, Jain MK, Liu W, Melcher K, Jiang Y, Roth BL, Xu HE. Wang Y, et al. Among authors: jain mk. Cell. 2023 Jan 19;186(2):413-427.e17. doi: 10.1016/j.cell.2022.12.026. Epub 2023 Jan 12. Cell. 2023. PMID: 36638794 Free article.
AlphaFold2 structures template ligand discovery.
Lyu J, Kapolka N, Gumpper R, Alon A, Wang L, Jain MK, Barros-Álvarez X, Sakamoto K, Kim Y, DiBerto J, Kim K, Tummino TA, Huang S, Irwin JJ, Tarkhanova OO, Moroz Y, Skiniotis G, Kruse AC, Shoichet BK, Roth BL. Lyu J, et al. Among authors: jain mk. bioRxiv [Preprint]. 2024 Mar 13:2023.12.20.572662. doi: 10.1101/2023.12.20.572662. bioRxiv. 2024. PMID: 38187536 Free PMC article. Preprint.
Synthesis and Characterization of 5-(2-Fluoro-4-[11C]methoxyphenyl)-2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide as a PET Imaging Ligand for Metabotropic Glutamate Receptor 2.
Yuan G, Dhaynaut M, Lan Y, Guehl NJ, Huynh D, Iyengar SM, Afshar S, Jain MK, Pickett JE, Kang HJ, Wang H, Moon SH, Ondrechen MJ, Wang C, Shoup TM, El Fakhri G, Normandin MD, Brownell AL. Yuan G, et al. Among authors: jain mk. J Med Chem. 2022 Feb 10;65(3):2593-2609. doi: 10.1021/acs.jmedchem.1c02004. Epub 2022 Jan 28. J Med Chem. 2022. PMID: 35089713 Free PMC article.
AlphaFold2 structures guide prospective ligand discovery.
Lyu J, Kapolka N, Gumpper R, Alon A, Wang L, Jain MK, Barros-Álvarez X, Sakamoto K, Kim Y, DiBerto J, Kim K, Glenn IS, Tummino TA, Huang S, Irwin JJ, Tarkhanova OO, Moroz Y, Skiniotis G, Kruse AC, Shoichet BK, Roth BL. Lyu J, et al. Among authors: jain mk. Science. 2024 May 16:eadn6354. doi: 10.1126/science.adn6354. Online ahead of print. Science. 2024. PMID: 38753765
686 results