PreprintCited by 67Computational Drug Discovery MethodsMachine Learning in Materials Sciencevaccines and immunoinformatics approaches

Artificial Intelligence Technologies for COVID-19 De Novo Drug Design

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Floresta, Giuseppe, Zagni, Chiara, Gentile, Davide, Patamia, Vincenzo, Rescifina, Antonio·2022·International Journal of Molecular Sciences

Abstract

The recent covid crisis has proven important lessons for academia and industry regarding digital reorganization. Among fascinating lessons from these times is the huge potential of data analytics and artificial intelligence. The crisis exponentially accelerated the adoption of analytics and artificial intelligence, and this momentum is predicted to continue into the 2020s and over. Moreover, drug development is a costly and time-consuming business, and only a minority of approved drugs return the revenue that exceeds the research and development costs. As a result, there is a huge drive to make drug discovery cheaper and faster. With modern algorithms and hardware, it is not too surprising that the new technologies of artificial intelligence and other computational simulation tools can help drug developers. In only two years of covid research, many novel molecules have been designed/identified using artificial intelligence methods with astonishing results in terms of time and effectiveness. This paper will review the most significant research on artificial intelligence in the de novo drug design for COVID-19 pharmaceutical research.

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  • In some cases, AI-powered approaches have identified promising drug candidates for COVID-19 in a fraction of the time that traditional methods would take.

    “In some cases, these AI-powered approaches have been able to identify promising drug candidates in a fraction of the time that it would take when using traditional methods [26,27,28,29,30,31].”
  • ML algorithms have been used to analyze large datasets of potential compounds and identify those with the most potential for treating COVID-19.

    “ML algorithms have been used to analyze large datasets of potential compounds and identify those with the most potential for treating the virus.”

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Authors
Floresta, G., Zagni, C., Gentile, D., Patamia, V., & Rescifina, A.
Affiliations
University of Catania (IT)
Corresponding author
Rescifina, Antonio
Venue
International Journal of Molecular Sciences
Publisher
MDPI AG
Published
2022-03-02
Volume
23
Issue
6
Pages
3261-3261
ISSN
1422-0067 (ISSN-L)
OpenAlex
W4220776658
Cited by
67
References
80
Citations by year
2026: 8 · 2025: 16 · 2024: 14 · 2023: 25 · 2022: 4
FWCI
1.27
Type
journal article
Language
en
Open access
Locations
  • International Journal of Molecular Sciences (publishedVersion, cc-by)
  • Preprints.org (acceptedVersion, cc-by)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
  • Virtual Community of Pathological Anatomy (University of Castilla La Mancha) (submittedVersion, other-oa)
  • DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion)
Topics
  • Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
  • Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › vaccines and immunoinformatics approaches
Keywords
COVID-19 pandemic, de novo drug design, artificial intelligence in drug discovery, computer-aided drug design, SARS-CoV-2, antiviral drug discovery
MeSH terms
COVID-19, SARS-CoV-2, COVID-19 Drug Treatment, Antiviral Agents, Artificial Intelligence, Drug Evaluation, Preclinical, Humans, Ligands, Structure-Activity Relationship, Drug Design, Small Molecule Libraries, Drug Discovery, High-Throughput Nucleotide Sequencing

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