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Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir

A computer program for retrosynthetic planning helps develop multiple “synthetic contingency” plans for hydroxychloroquine and also routes leading to remdesivir, both promising but yet unproven medications against COVID-19. These plans are designed to navigate, as much as possible, around known and...

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Autores principales: Szymkuć, Sara, Gajewska, Ewa P., Molga, Karol, Wołos, Agnieszka, Roszak, Rafał, Beker, Wiktor, Moskal, Martyna, Dittwald, Piotr, Grzybowski, Bartosz A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7500088/
https://www.ncbi.nlm.nih.gov/pubmed/33033595
http://dx.doi.org/10.1039/d0sc01799j
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author Szymkuć, Sara
Gajewska, Ewa P.
Molga, Karol
Wołos, Agnieszka
Roszak, Rafał
Beker, Wiktor
Moskal, Martyna
Dittwald, Piotr
Grzybowski, Bartosz A.
author_facet Szymkuć, Sara
Gajewska, Ewa P.
Molga, Karol
Wołos, Agnieszka
Roszak, Rafał
Beker, Wiktor
Moskal, Martyna
Dittwald, Piotr
Grzybowski, Bartosz A.
author_sort Szymkuć, Sara
collection PubMed
description A computer program for retrosynthetic planning helps develop multiple “synthetic contingency” plans for hydroxychloroquine and also routes leading to remdesivir, both promising but yet unproven medications 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, so as to ensure supply in case of anticipated market shortages of commonly used substrates. Looking beyond the current COVID-19 pandemic, development of similar contingency syntheses is advocated for other already-approved medications, in case such medications become urgently needed in mass quantities to face other public-health emergencies.
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spelling pubmed-75000882020-10-07 Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir Szymkuć, Sara Gajewska, Ewa P. Molga, Karol Wołos, Agnieszka Roszak, Rafał Beker, Wiktor Moskal, Martyna Dittwald, Piotr Grzybowski, Bartosz A. Chem Sci Chemistry A computer program for retrosynthetic planning helps develop multiple “synthetic contingency” plans for hydroxychloroquine and also routes leading to remdesivir, both promising but yet unproven medications 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, so as to ensure supply in case of anticipated market shortages of commonly used substrates. Looking beyond the current COVID-19 pandemic, development of similar contingency syntheses is advocated for other already-approved medications, in case such medications become urgently needed in mass quantities to face other public-health emergencies. Royal Society of Chemistry 2020-06-10 /pmc/articles/PMC7500088/ /pubmed/33033595 http://dx.doi.org/10.1039/d0sc01799j Text en This journal is © The Royal Society of Chemistry 2020 http://creativecommons.org/licenses/by-nc/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported Licence (CC BY-NC 3.0)
spellingShingle Chemistry
Szymkuć, Sara
Gajewska, Ewa P.
Molga, Karol
Wołos, Agnieszka
Roszak, Rafał
Beker, Wiktor
Moskal, Martyna
Dittwald, Piotr
Grzybowski, Bartosz A.
Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir
title Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir
title_full Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir
title_fullStr Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir
title_full_unstemmed Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir
title_short Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir
title_sort computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7500088/
https://www.ncbi.nlm.nih.gov/pubmed/33033595
http://dx.doi.org/10.1039/d0sc01799j
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