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Correction: QSAR without borders.
Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, Winkler DA, Agrafiotis D, Cherkasov A, Tropsha A. Muratov EN, et al. Among authors: isayev o. Chem Soc Rev. 2020 Jun 8;49(11):3716. doi: 10.1039/d0cs90041a. Chem Soc Rev. 2020. PMID: 32441715
Discovering a Transferable Charge Assignment Model Using Machine Learning.
Sifain AE, Lubbers N, Nebgen BT, Smith JS, Lokhov AY, Isayev O, Roitberg AE, Barros K, Tretiak S. Sifain AE, et al. Among authors: isayev o. J Phys Chem Lett. 2018 Aug 16;9(16):4495-4501. doi: 10.1021/acs.jpclett.8b01939. Epub 2018 Jul 27. J Phys Chem Lett. 2018. PMID: 30039707
Deep reinforcement learning for de novo drug design.
Popova M, Isayev O, Tropsha A. Popova M, et al. Among authors: isayev o. Sci Adv. 2018 Jul 25;4(7):eaap7885. doi: 10.1126/sciadv.aap7885. eCollection 2018 Jul. Sci Adv. 2018. PMID: 30050984 Free PMC article.
Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks.
Nebgen B, Lubbers N, Smith JS, Sifain AE, Lokhov A, Isayev O, Roitberg AE, Barros K, Tretiak S. Nebgen B, et al. Among authors: isayev o. J Chem Theory Comput. 2018 Sep 11;14(9):4687-4698. doi: 10.1021/acs.jctc.8b00524. Epub 2018 Aug 17. J Chem Theory Comput. 2018. PMID: 30064217
79 results