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Assigning confidence to molecular property prediction.
Nigam A, Pollice R, Hurley MFD, Hickman RJ, Aldeghi M, Yoshikawa N, Chithrananda S, Voelz VA, Aspuru-Guzik A. Nigam A, et al. Expert Opin Drug Discov. 2021 Sep;16(9):1009-1023. doi: 10.1080/17460441.2021.1925247. Epub 2021 Jun 15. Expert Opin Drug Discov. 2021. PMID: 34126827 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
Data-Driven Strategies for Accelerated Materials Design.
Pollice R, Dos Passos Gomes G, Aldeghi M, Hickman RJ, Krenn M, Lavigne C, Lindner-D'Addario M, Nigam A, Ser CT, Yao Z, Aspuru-Guzik A. Pollice R, et al. Acc Chem Res. 2021 Feb 16;54(4):849-860. doi: 10.1021/acs.accounts.0c00785. Epub 2021 Feb 2. Acc Chem Res. 2021. PMID: 33528245 Free PMC article.
Machine learning directed drug formulation development.
Bannigan P, Aldeghi M, Bao Z, Häse F, Aspuru-Guzik A, Allen C. Bannigan P, et al. Adv Drug Deliv Rev. 2021 Aug;175:113806. doi: 10.1016/j.addr.2021.05.016. Epub 2021 May 19. Adv Drug Deliv Rev. 2021. PMID: 34019959 Review.
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis.
Gensch T, Dos Passos Gomes G, Friederich P, Peters E, Gaudin T, Pollice R, Jorner K, Nigam A, Lindner-D'Addario M, Sigman MS, Aspuru-Guzik A. Gensch T, et al. J Am Chem Soc. 2022 Jan 26;144(3):1205-1217. doi: 10.1021/jacs.1c09718. Epub 2022 Jan 12. J Am Chem Soc. 2022. PMID: 35020383
Routescore: Punching the Ticket to More Efficient Materials Development.
Seifrid M, Hickman RJ, Aguilar-Granda A, Lavigne C, Vestfrid J, Wu TC, Gaudin T, Hopkins EJ, Aspuru-Guzik A. Seifrid M, et al. ACS Cent Sci. 2022 Jan 26;8(1):122-131. doi: 10.1021/acscentsci.1c01002. Epub 2022 Jan 6. ACS Cent Sci. 2022. PMID: 35106378 Free PMC article.
251 results