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AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor.
Ren F, Ding X, Zheng M, Korzinkin M, Cai X, Zhu W, Mantsyzov A, Aliper A, Aladinskiy V, Cao Z, Kong S, Long X, Man Liu BH, Liu Y, Naumov V, Shneyderman A, Ozerov IV, Wang J, Pun FW, Polykovskiy DA, Sun C, Levitt M, Aspuru-Guzik A, Zhavoronkov A. Ren F, et al. Chem Sci. 2023 Jan 10;14(6):1443-1452. doi: 10.1039/d2sc05709c. eCollection 2023 Feb 8. Chem Sci. 2023. PMID: 36794205 Free PMC article.
Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors.
Nigam A, Hurley MFD, Li F, Konkoľová E, Klíma M, Trylčová J, Pollice R, Çinaroğlu SS, Levin-Konigsberg R, Handjaya J, Schapira M, Chau I, Perveen S, Ng HL, Ümit Kaniskan H, Han Y, Singh S, Gorgulla C, Kundaje A, Jin J, Voelz VA, Weber J, Nencka R, Boura E, Vedadi M, Aspuru-Guzik A. Nigam A, et al. bioRxiv [Preprint]. 2024 Jan 13:2023.10.03.560722. doi: 10.1101/2023.10.03.560722. bioRxiv. 2024. PMID: 37873443 Free PMC article. Preprint.
Allosteric inhibition of tRNA synthetase Gln4 by N-pyrimidinyl-β-thiophenylacrylamides exerts highly selective antifungal activity.
Puumala E, Sychantha D, Lach E, Reeves S, Nabeela S, Fogal M, Nigam A, Johnson JW, Aspuru-Guzik A, Shapiro RS, Uppuluri P, Kalyaanamoorthy S, Magolan J, Whitesell L, Robbins N, Wright GD, Cowen LE. Puumala E, et al. Among authors: aspuru guzik a. Cell Chem Biol. 2024 Apr 18;31(4):760-775.e17. doi: 10.1016/j.chembiol.2024.01.010. Epub 2024 Feb 22. Cell Chem Biol. 2024. PMID: 38402621 Free article.
SELFIES and the future of molecular string representations.
Krenn M, Ai Q, Barthel S, Carson N, Frei A, Frey NC, Friederich P, Gaudin T, Gayle AA, Jablonka KM, Lameiro RF, Lemm D, Lo A, Moosavi SM, Nápoles-Duarte JM, Nigam A, Pollice R, Rajan K, Schatzschneider U, Schwaller P, Skreta M, Smit B, Strieth-Kalthoff F, Sun C, Tom G, Falk von Rudorff G, Wang A, White AD, Young A, Yu R, Aspuru-Guzik A. Krenn M, et al. Patterns (N Y). 2022 Oct 14;3(10):100588. doi: 10.1016/j.patter.2022.100588. eCollection 2022 Oct 14. Patterns (N Y). 2022. PMID: 36277819 Free PMC article. Review.
248 results