Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

Author:

Struble Thomas J.1ORCID,Alvarez Juan C.2ORCID,Brown Scott P.3ORCID,Chytil Milan3ORCID,Cisar Justin4ORCID,DesJarlais Renee L.4ORCID,Engkvist Ola5ORCID,Frank Scott A.6ORCID,Greve Daniel R.7ORCID,Griffin Daniel J.8ORCID,Hou Xinjun9ORCID,Johannes Jeffrey W.10ORCID,Kreatsoulas Constantine11ORCID,Lahue Brian2ORCID,Mathea Miriam12ORCID,Mogk Georg13ORCID,Nicolaou Christos A.6ORCID,Palmer Andrew D.12ORCID,Price Daniel J.11ORCID,Robinson Richard I.14ORCID,Salentin Sebastian12ORCID,Xing Li15ORCID,Jaakkola Tommi16ORCID,Green William. H.1ORCID,Barzilay Regina16ORCID,Coley Connor W.1ORCID,Jensen Klavs F.1ORCID

Affiliation:

1. Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States

2. Computational and Structural Chemistry, Merck & Co. Inc., Kenilworth, New Jersey 07033, United States

3. Sunovion Pharmaceuticals Inc., Marlborough, Massachusetts 01752, United States

4. Janssen Research & Development LLC, Spring House, Pennsylvania 19477, United States

5. Hit Discovery, Discovery Sciences, R&D, AstraZeneca, 431 83 Mölndal, Sweden

6. Eli Lilly and Company, Indianapolis, Indiana 46285, United States

7. LEO Pharma A/S, Industriparken 55, DK-2750 Ballerup, Denmark

8. Amgen Inc., Cambridge, Massachusetts 02141, United States

9. Pfizer Inc., Cambridge, Massachusetts 02139, United States

10. Medicinal Chemistry, Early Oncology, Oncology R&D, AstraZeneca, Boston, Massachusetts 02451, United States

11. GlaxoSmithKline, Collegeville, Pennsylvania 19426, United States

12. BASF SE, Carl-Bosch-Strasse 38, 67056 Ludwigshafen am Rhein, Germany

13. Bayer GmbH, D-51368 Leverkusen, Germany

14. Novartis Institutes for BioMedical Research, Cambridge, Massachusetts 02139, United States

15. WuXi AppTec, Cambridge, Massachusetts 02142, United States

16. Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States

Funder

Defense Advanced Research Projects Agency

MLPDS Consortium

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

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