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An open-source drug discovery platform enables ultra-large virtual screens.
Gorgulla C, Boeszoermenyi A, Wang ZF, Fischer PD, Coote PW, Padmanabha Das KM, Malets YS, Radchenko DS, Moroz YS, Scott DA, Fackeldey K, Hoffmann M, Iavniuk I, Wagner G, Arthanari H. Gorgulla C, et al. Among authors: moroz ys. Nature. 2020 Apr;580(7805):663-668. doi: 10.1038/s41586-020-2117-z. Epub 2020 Mar 9. Nature. 2020. PMID: 32152607 Free PMC article.
Ultra-large library docking for discovering new chemotypes.
Lyu J, Wang S, Balius TE, Singh I, Levit A, Moroz YS, O'Meara MJ, Che T, Algaa E, Tolmachova K, Tolmachev AA, Shoichet BK, Roth BL, Irwin JJ. Lyu J, et al. Among authors: moroz ys. Nature. 2019 Feb;566(7743):224-229. doi: 10.1038/s41586-019-0917-9. Epub 2019 Feb 6. Nature. 2019. PMID: 30728502 Free PMC article.
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms.
Stein RM, Kang HJ, McCorvy JD, Glatfelter GC, Jones AJ, Che T, Slocum S, Huang XP, Savych O, Moroz YS, Stauch B, Johansson LC, Cherezov V, Kenakin T, Irwin JJ, Shoichet BK, Roth BL, Dubocovich ML. Stein RM, et al. Among authors: moroz ys. Nature. 2020 Mar;579(7800):609-614. doi: 10.1038/s41586-020-2027-0. Epub 2020 Feb 10. Nature. 2020. PMID: 32040955 Free PMC article.
A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening.
Gorgulla C, Padmanabha Das KM, Leigh KE, Cespugli M, Fischer PD, Wang ZF, Tesseyre G, Pandita S, Shnapir A, Calderaio A, Gechev M, Rose A, Lewis N, Hutcheson C, Yaffe E, Luxenburg R, Herce HD, Durmaz V, Halazonetis TD, Fackeldey K, Patten JJ, Chuprina A, Dziuba I, Plekhova A, Moroz Y, Radchenko D, Tarkhanova O, Yavnyuk I, Gruber C, Yust R, Payne D, Näär AM, Namchuk MN, Davey RA, Wagner G, Kinney J, Arthanari H. Gorgulla C, et al. ChemRxiv [Preprint]. 2020 Jul 24. doi: 10.26434/chemrxiv.12682316. ChemRxiv. 2020. PMID: 33200116 Free PMC article. Updated. Preprint.
A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening.
Gorgulla C, Padmanabha Das KM, Leigh KE, Cespugli M, Fischer PD, Wang ZF, Tesseyre G, Pandita S, Shnapir A, Calderaio A, Gechev M, Rose A, Lewis N, Hutcheson C, Yaffe E, Luxenburg R, Herce HD, Durmaz V, Halazonetis TD, Fackeldey K, Patten JJ, Chuprina A, Dziuba I, Plekhova A, Moroz Y, Radchenko D, Tarkhanova O, Yavnyuk I, Gruber C, Yust R, Payne D, Näär AM, Namchuk MN, Davey RA, Wagner G, Kinney J, Arthanari H. Gorgulla C, et al. iScience. 2021 Feb 19;24(2):102021. doi: 10.1016/j.isci.2020.102021. Epub 2021 Jan 5. iScience. 2021. PMID: 33426509 Free PMC article.
One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazoles.
Radchenko DS, Naumchyk VS, Dziuba I, Kyrylchuk AA, Gubina KE, Moroz YS, Grygorenko OO. Radchenko DS, et al. Among authors: moroz ys. Mol Divers. 2022 Apr;26(2):993-1004. doi: 10.1007/s11030-021-10218-2. Epub 2021 Apr 2. Mol Divers. 2022. PMID: 33797670 Free PMC article.
Structures of the σ2 receptor enable docking for bioactive ligand discovery.
Alon A, Lyu J, Braz JM, Tummino TA, Craik V, O'Meara MJ, Webb CM, Radchenko DS, Moroz YS, Huang XP, Liu Y, Roth BL, Irwin JJ, Basbaum AI, Shoichet BK, Kruse AC. Alon A, et al. Among authors: moroz ys. Nature. 2021 Dec;600(7890):759-764. doi: 10.1038/s41586-021-04175-x. Epub 2021 Dec 8. Nature. 2021. PMID: 34880501 Free PMC article.
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: moroz ys. 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.
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. PMID: 35794891 Free PMC article. Updated. Preprint.
85 results