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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: irwin jj. 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.
Ligand Strain Energy in Large Library Docking.
Gu S, Smith MS, Yang Y, Irwin JJ, Shoichet BK. Gu S, et al. Among authors: irwin jj. J Chem Inf Model. 2021 Sep 27;61(9):4331-4341. doi: 10.1021/acs.jcim.1c00368. Epub 2021 Sep 1. J Chem Inf Model. 2021. PMID: 34467754 Free PMC article.
Drug building blocks and libraries at risk in Ukraine.
Kondratov IS, Moroz YS, Irwin JJ, Shoichet BK. Kondratov IS, et al. Among authors: irwin jj. Science. 2022 May 27;376(6596):929. doi: 10.1126/science.abq7841. Epub 2022 May 26. Science. 2022. PMID: 35617394 No abstract available.
Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Fink EA, Bardine C, Gahbauer S, Singh I, Detomasi TC, White K, Gu S, Wan X, Chen J, Ary B, Glenn I, O'Connell J, O'Donnell H, Fajtová P, Lyu J, Vigneron S, Young NJ, Kondratov IS, Alisoltani A, Simons LM, Lorenzo-Redondo R, Ozer EA, Hultquist JF, O'Donoghue AJ, Moroz YS, Taunton J, Renslo AR, Irwin JJ, García-Sastre A, Shoichet BK, Craik CS. Fink EA, et al. Among authors: irwin jj. Protein Sci. 2023 Aug;32(8):e4712. doi: 10.1002/pro.4712. Protein Sci. 2023. PMID: 37354015 Free PMC article.
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: irwin jj. 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 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: irwin jj. Science. 2024 Jun 21;384(6702):eadn6354. doi: 10.1126/science.adn6354. Epub 2024 Jun 21. Science. 2024. PMID: 38753765
91 results