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When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends
The search of antivirals against SARS‐CoV‐2 in available libraries of compounds was initiated as soon as WHO announced that the coronavirus outbreak became a pandemic. That pivotal task has been conducted by both experimental groups in wet‐labs as well as by theoretical chemists in supercomputing ce...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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John Wiley and Sons Inc.
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9542010/ https://www.ncbi.nlm.nih.gov/pubmed/35726731 http://dx.doi.org/10.1002/cmdc.202200278 |
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author | Cerón‐Carrasco, José P. |
author_facet | Cerón‐Carrasco, José P. |
author_sort | Cerón‐Carrasco, José P. |
collection | PubMed |
description | The search of antivirals against SARS‐CoV‐2 in available libraries of compounds was initiated as soon as WHO announced that the coronavirus outbreak became a pandemic. That pivotal task has been conducted by both experimental groups in wet‐labs as well as by theoretical chemists in supercomputing centers. The combination of biochemical and clinical intuitions yields first to remdesivir, a broad‐spectrum antiviral that remains as the standard solution for the treatment of severe cases, while paxlovid, molnupiravir and fluvoxamine have been recently proposed as oral alternatives. Unfortunately, the intensive publication of standard virtual screening (VS) simulations might be not the best strategy to increase that short list of antivirals. This contribution joins theory and biological assays to rescore massive VS. Our goal is to critically assess pros and cons of using molecular models for drug repurposing. |
format | Online Article Text |
id | pubmed-9542010 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-95420102022-10-14 When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends Cerón‐Carrasco, José P. ChemMedChem Research Articles The search of antivirals against SARS‐CoV‐2 in available libraries of compounds was initiated as soon as WHO announced that the coronavirus outbreak became a pandemic. That pivotal task has been conducted by both experimental groups in wet‐labs as well as by theoretical chemists in supercomputing centers. The combination of biochemical and clinical intuitions yields first to remdesivir, a broad‐spectrum antiviral that remains as the standard solution for the treatment of severe cases, while paxlovid, molnupiravir and fluvoxamine have been recently proposed as oral alternatives. Unfortunately, the intensive publication of standard virtual screening (VS) simulations might be not the best strategy to increase that short list of antivirals. This contribution joins theory and biological assays to rescore massive VS. Our goal is to critically assess pros and cons of using molecular models for drug repurposing. John Wiley and Sons Inc. 2022-07-08 2022-08-17 /pmc/articles/PMC9542010/ /pubmed/35726731 http://dx.doi.org/10.1002/cmdc.202200278 Text en © 2022 The Authors. ChemMedChem published by Wiley-VCH GmbH https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ (https://creativecommons.org/licenses/by-nc-nd/4.0/) License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made. |
spellingShingle | Research Articles Cerón‐Carrasco, José P. When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends |
title | When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends |
title_full | When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends |
title_fullStr | When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends |
title_full_unstemmed | When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends |
title_short | When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends |
title_sort | when virtual screening yields inactive drugs: dealing with false theoretical friends |
topic | Research Articles |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9542010/ https://www.ncbi.nlm.nih.gov/pubmed/35726731 http://dx.doi.org/10.1002/cmdc.202200278 |
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