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Computer-Assisted Planning of Hydroxychloroquine’s Syntheses Commencing from Inexpensive Substrates and Bypassing Patented Routes.

submitted on 24.03.2020, 19:18 and posted on 25.03.2020, 10:39 by Sara Szymkuć, Ewa P. Gajewska, Karol Molga, Agnieszka Wołos, Rafał Roszak, Wiktor Beker, Martyna Moskal, Piotr Dittwald, Bartosz Grzybowski
A computer program for retrosynthetic planning helps develop multiple "synthetic contingency" plans for hydroxychloroquine, a promising but yet unproven medication against COVID-19. These plans are designed to navigate, as much as possible, around known and patented routes and to commence from inexpensive and diverse starting materials, such as to ensure supply in case of anticipated market shortages of the commonly used substrates.


69461-CH-DRP #W911NF1610384




Email Address of Submitting Author


Institute of Organic Chemistry, Polish Academy of Sciences



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare no financial interest in this work. While Chematica was originally developed and owned by B.A.G.’s Grzybowski Scientific Inventions, LLC, neither he nor the co-authors currently hold any stock in this company, which is now property of Merck KGaA, Darmstadt, Germany. Most of the authors have, until recently, collaborated with Merck KGaA, Darmstadt, on Chematica’s development within the DARPA “Make-It” award. All queries about access options to Chematica (now rebranded as SynthiaTM), including academic collaborations, should be directed to Dr. Sarah Trice at