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Page 1
Reinforced Adversarial Neural Computer for de Novo Molecular Design.
Putin E, Asadulaev A, Ivanenkov Y, Aladinskiy V, Sanchez-Lengeling B, Aspuru-Guzik A, Zhavoronkov A. Putin E, et al. J Chem Inf Model. 2018 Jun 25;58(6):1194-1204. doi: 10.1021/acs.jcim.7b00690. Epub 2018 Jun 12. J Chem Inf Model. 2018. PMID: 29762023 Free article.
Learning More, with Less.
Sánchez-Lengeling B, Aspuru-Guzik A. Sánchez-Lengeling B, et al. ACS Cent Sci. 2017 Apr 26;3(4):275-277. doi: 10.1021/acscentsci.7b00153. Epub 2017 Apr 18. ACS Cent Sci. 2017. PMID: 28470043 Free PMC article. No abstract available.
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.
Gómez-Bombarelli R, Wei JN, Duvenaud D, Hernández-Lobato JM, Sánchez-Lengeling B, Sheberla D, Aguilera-Iparraguirre J, Hirzel TD, Adams RP, Aspuru-Guzik A. Gómez-Bombarelli R, et al. ACS Cent Sci. 2018 Feb 28;4(2):268-276. doi: 10.1021/acscentsci.7b00572. Epub 2018 Jan 12. ACS Cent Sci. 2018. PMID: 29532027 Free PMC article.
Quantum chemistry reveals thermodynamic principles of redox biochemistry.
Jinich A, Flamholz A, Ren H, Kim SJ, Sanchez-Lengeling B, Cotton CAR, Noor E, Aspuru-Guzik A, Bar-Even A. Jinich A, et al. PLoS Comput Biol. 2018 Oct 24;14(10):e1006471. doi: 10.1371/journal.pcbi.1006471. eCollection 2018 Oct. PLoS Comput Biol. 2018. PMID: 30356318 Free PMC article.
Autonomous Molecular Design: Then and Now.
Dimitrov T, Kreisbeck C, Becker JS, Aspuru-Guzik A, Saikin SK. Dimitrov T, et al. ACS Appl Mater Interfaces. 2019 Jul 17;11(28):24825-24836. doi: 10.1021/acsami.9b01226. Epub 2019 Mar 25. ACS Appl Mater Interfaces. 2019. PMID: 30908004
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. Nat Biotechnol. 2019 Sep;37(9):1038-1040. doi: 10.1038/s41587-019-0224-x. Epub 2019 Sep 2. Nat Biotechnol. 2019. PMID: 31477924
264 results