Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.

Autor:	Struble TJ; Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States., Alvarez JC; Computational and Structural Chemistry, Merck & Co. Inc., Kenilworth, New Jersey 07033, United States., Brown SP; Sunovion Pharmaceuticals Inc., Marlborough, Massachusetts 01752, United States., Chytil M; Sunovion Pharmaceuticals Inc., Marlborough, Massachusetts 01752, United States., Cisar J; Janssen Research & Development LLC, Spring House, Pennsylvania 19477, United States., DesJarlais RL; Janssen Research & Development LLC, Spring House, Pennsylvania 19477, United States., Engkvist O; Hit Discovery, Discovery Sciences, R&D, AstraZeneca, 431 83 Mölndal, Sweden., Frank SA; Eli Lilly and Company, Indianapolis, Indiana 46285, United States., Greve DR; LEO Pharma A/S, Industriparken 55, DK-2750 Ballerup, Denmark., Griffin DJ; Amgen Inc., Cambridge, Massachusetts 02141, United States., Hou X; Pfizer Inc., Cambridge, Massachusetts 02139, United States., Johannes JW; Medicinal Chemistry, Early Oncology, Oncology R&D, AstraZeneca, Boston, Massachusetts 02451, United States., Kreatsoulas C; GlaxoSmithKline, Collegeville, Pennsylvania 19426, United States., Lahue B; Computational and Structural Chemistry, Merck & Co. Inc., Kenilworth, New Jersey 07033, United States., Mathea M; BASF SE, Carl-Bosch-Strasse 38, 67056 Ludwigshafen am Rhein, Germany., Mogk G; Bayer GmbH, D-51368 Leverkusen, Germany., Nicolaou CA; Eli Lilly and Company, Indianapolis, Indiana 46285, United States., Palmer AD; BASF SE, Carl-Bosch-Strasse 38, 67056 Ludwigshafen am Rhein, Germany., Price DJ; GlaxoSmithKline, Collegeville, Pennsylvania 19426, United States., Robinson RI; Novartis Institutes for BioMedical Research, Cambridge, Massachusetts 02139, United States., Salentin S; BASF SE, Carl-Bosch-Strasse 38, 67056 Ludwigshafen am Rhein, Germany., Xing L; WuXi AppTec, Cambridge, Massachusetts 02142, United States., Jaakkola T; Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States., Green WH; Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States., Barzilay R; Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States., Coley CW; Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States., Jensen KF; Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States.
Jazyk:	angličtina
Zdroj:	Journal of medicinal chemistry [J Med Chem] 2020 Aug 27; Vol. 63 (16), pp. 8667-8682. Date of Electronic Publication: 2020 Apr 14.
DOI:	10.1021/acs.jmedchem.9b02120
Abstrakt:	Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing in silico synthetic planning into their overall approach to accessing target molecules. A data-driven synthesis planning program is one component being developed and evaluated by the Machine Learning for Pharmaceutical Discovery and Synthesis (MLPDS) consortium, comprising MIT and 13 chemical and pharmaceutical company members. Together, we wrote this perspective to share how we think predictive models can be integrated into medicinal chemistry synthesis workflows, how they are currently used within MLPDS member companies, and the outlook for this field.
Databáze:	MEDLINE
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