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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. Among authors: polykovskiy da. 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.
Entangled Conditional Adversarial Autoencoder for de Novo Drug Discovery.
Polykovskiy D, Zhebrak A, Vetrov D, Ivanenkov Y, Aladinskiy V, Mamoshina P, Bozdaganyan M, Aliper A, Zhavoronkov A, Kadurin A. Polykovskiy D, et al. Mol Pharm. 2018 Oct 1;15(10):4398-4405. doi: 10.1021/acs.molpharmaceut.8b00839. Epub 2018 Sep 19. Mol Pharm. 2018. PMID: 30180591 Free article.
Deep learning enables rapid identification of potent DDR1 kinase inhibitors.
Zhavoronkov A, Ivanenkov YA, Aliper A, Veselov MS, Aladinskiy VA, Aladinskaya AV, Terentiev VA, Polykovskiy DA, Kuznetsov MD, Asadulaev A, Volkov Y, Zholus A, Shayakhmetov RR, Zhebrak A, Minaeva LI, Zagribelnyy BA, Lee LH, Soll R, Madge D, Xing L, Guo T, Aspuru-Guzik A. Zhavoronkov A, et al. Among authors: polykovskiy da. Nat Biotechnol. 2019 Sep;37(9):1038-1040. doi: 10.1038/s41587-019-0224-x. Epub 2019 Sep 2. Nat Biotechnol. 2019. PMID: 31477924
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models.
Polykovskiy D, Zhebrak A, Sanchez-Lengeling B, Golovanov S, Tatanov O, Belyaev S, Kurbanov R, Artamonov A, Aladinskiy V, Veselov M, Kadurin A, Johansson S, Chen H, Nikolenko S, Aspuru-Guzik A, Zhavoronkov A. Polykovskiy D, et al. Front Pharmacol. 2020 Dec 18;11:565644. doi: 10.3389/fphar.2020.565644. eCollection 2020. Front Pharmacol. 2020. PMID: 33390943 Free PMC article.
Chemistry42: An AI-Driven Platform for Molecular Design and Optimization.
Ivanenkov YA, Polykovskiy D, Bezrukov D, Zagribelnyy B, Aladinskiy V, Kamya P, Aliper A, Ren F, Zhavoronkov A. Ivanenkov YA, et al. J Chem Inf Model. 2023 Feb 13;63(3):695-701. doi: 10.1021/acs.jcim.2c01191. Epub 2023 Feb 2. J Chem Inf Model. 2023. PMID: 36728505 Free PMC article.