Cited by 232Computational Drug Discovery MethodsMachine Learning in Materials ScienceArtificial Intelligence in Healthcare and Education

Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 2: a discussion of chemical and biological data

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Bender, Andreas, Cortes-Ciriano, Isidro·2021·Drug Discovery Today

Abstract

'Artificial Intelligence' (AI) has recently had a profound impact on areas such as image and speech recognition, and this progress has already translated into practical applications. However, in the drug discovery field, such advances remains scarce, and one of the reasons is intrinsic to the data used. In this review, we discuss aspects of, and differences in, data from different domains, namely the image, speech, chemical, and biological domains, the amounts of data available, and how relevant they are to drug discovery. Improvements in the future are needed with respect to our understanding of biological systems, and the subsequent generation of practically relevant data in sufficient quantities, to truly advance the field of AI in drug discovery, to enable the discovery of novel chemistry, with novel modes of action, which shows desirable efficacy and safety in the clinic.

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  • The impact of big data and AI in drug discovery continues to attract significant interest from investors, industrial and academic scientists, and legislators.

    “The impact of big data and AI in drug discovery, the subject of a 2020 review in this journal (4), continues to attract significant interest: Investors (5, 6), industrial (7, 8) and academic scientists (9, 10), and legislators (https://bit.ly/40LRAip) discuss the impact of AI for drug discovery (AI4DD).”

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  1. [8]Statista. Number of Tesla vehicles delivered worldwide from 4th quarter 2015 to 3rd quarter 2020. www.statista.com/statistics/502208/tesla-quarterly-vehicle-deliveries/. [Accessed November 30, 2020].

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Authors
Bender, A., & Cortes-Ciriano, I.
Affiliations
AstraZeneca (United Kingdom) (GB)
Corresponding author
Bender, Andreas
Venue
Drug Discovery Today
Publisher
Elsevier BV
Published
2021-04
Volume
26
Issue
4
Pages
1040-1052
ISSN
1359-6446 (ISSN-L)
OpenAlex
W3125539506
Cited by
232
References
61
Citations by year
2026: 52 · 2025: 49 · 2024: 43 · 2023: 46 · 2022: 28 · 2021: 13 · 2020: 1
FWCI
2.70
Type
journal article
Language
en
Open access
Locations
  • Drug Discovery Today (publishedVersion, cc-by)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
Funders
European Molecular Biology Laboratory
Topics
  • Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
  • Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
  • Health Sciences › Medicine › Health Informatics › Artificial Intelligence in Healthcare and Education
Keywords
artificial intelligence, drug discovery, chemical information, biological data, data availability, data quality, machine learning, drug safety and efficacy
MeSH terms
Translational Science, Biomedical, Artificial Intelligence, Humans, Biomedical Research, Knowledge Bases, Drug Discovery

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