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Page 1
The freedom space - a new set of commercially available molecules for hit discovery.
Protopopov MV, Tararina VV, Bonachera F, Dzyuba IM, Kapeliukha A, Hlotov S, Chuk O, Marcou G, Klimchuk O, Horvath D, Yeghyan E, Savych O, Tarkhanova OO, Varnek A, Moroz YS. Protopopov MV, et al. Among authors: moroz ys. Mol Inform. 2024 Aug 22:e202400114. doi: 10.1002/minf.202400114. Online ahead of print. Mol Inform. 2024. PMID: 39171757
Small vs. Large Library Docking for Positive Allosteric Modulators of the Calcium Sensing Receptor.
Liu F, Wu CG, Tu CL, Glenn I, Meyerowitz J, Levit Kaplan A, Lyu J, Cheng Z, Tarkhanova OO, Moroz YS, Irwin JJ, Chang W, Shoichet BK, Skiniotis G. Liu F, et al. Among authors: moroz ys. bioRxiv [Preprint]. 2024 Mar 6:2023.12.27.573448. doi: 10.1101/2023.12.27.573448. bioRxiv. 2024. Update in: Science. 2024 Sep 20;385(6715):eado1868. doi: 10.1126/science.ado1868. PMID: 38234749 Free PMC article. Updated. Preprint.
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. bioRxiv [Preprint]. 2024 Mar 13:2023.12.20.572662. doi: 10.1101/2023.12.20.572662. bioRxiv. 2024. Update in: Science. 2024 Jun 21;384(6702):eadn6354. doi: 10.1126/science.adn6354. PMID: 38187536 Free PMC article. Updated. Preprint.
The impact of Library Size and Scale of Testing on Virtual Screening.
Liu F, Mailhot O, Glenn IS, Vigneron SF, Bassim V, Xu X, Fonseca-Valencia K, Smith MS, Radchenko DS, Fraser JS, Moroz YS, Irwin JJ, Shoichet BK. Liu F, et al. Among authors: moroz ys. bioRxiv [Preprint]. 2024 Jul 11:2024.07.08.602536. doi: 10.1101/2024.07.08.602536. bioRxiv. 2024. PMID: 39026784 Free PMC article. Preprint.
Structure-based discovery of CFTR potentiators and inhibitors.
Liu F, Kaplan AL, Levring J, Einsiedel J, Tiedt S, Distler K, Omattage NS, Kondratov IS, Moroz YS, Pietz HL, Irwin JJ, Gmeiner P, Shoichet BK, Chen J. Liu F, et al. Among authors: moroz ys. Cell. 2024 Jul 11;187(14):3712-3725.e34. doi: 10.1016/j.cell.2024.04.046. Epub 2024 May 28. Cell. 2024. PMID: 38810646 Free PMC article.
Development of a Potent and Selective G2A (GPR132) Agonist.
Hernandez-Olmos V, Heering J, Marinescu B, Schermeng T, Ivanov VV, Moroz YS, Nevermann S, Mathes M, Ehrler JHM, Alnouri MW, Wolf M, Haydo AS, Schmachtel T, Zaliani A, Höfner G, Kaiser A, Schubert-Zsilavecz M, Beck-Sickinger AG, Offermanns S, Gribbon P, Rieger MA, Merk D, Sisignano M, Steinhilber D, Proschak E. Hernandez-Olmos V, et al. Among authors: moroz ys. J Med Chem. 2024 Jul 11;67(13):10567-10588. doi: 10.1021/acs.jmedchem.3c02164. Epub 2024 Jun 25. J Med Chem. 2024. PMID: 38917049
89 results