Artificial Intelligence Technologies for COVID-19 De Novo Drug Design
Open accessAbstract
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].”
From The role of AI in drug discovery: challenges, opportunities, and strategies (2023) · cites this paper as [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.”
From The role of AI in drug discovery: challenges, opportunities, and strategies (2023) · cites this paper as [31]
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The role of AI in drug discovery: challenges, opportunities, and strategies
Blanco-González, A., Cabezón, A., Seco-González, A., Conde-Torres, D., Antelo-Riveiro, P., Piñeiro, Á., & Garcia-Fandino, R. (2023) · Pharmaceuticals · doi:10.3390/ph16060891 · Cited by 690 · see citing works
- 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)
- PMC
- PMC8949797
- 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
- gold
- doi.org
- 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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