Advancing algorithmic drug product development. Recommendations for machine learning approaches in drug formulation
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2023
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01A - Journal article
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European Journal of Pharmaceutical Sciences
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Volume
191
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Elsevier
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Abstract
Artificial intelligence is a rapidly expanding area of research, with the disruptive potential to transform traditional approaches in the pharmaceutical industry, from drug discovery and development to clinical practice. Machine learning, a subfield of artificial intelligence, has fundamentally transformed in silico modelling and has the capacity to streamline clinical translation. This paper reviews data-driven modelling methodologies with a focus on drug formulation development. Despite recent advances, there is limited modelling guidance specific to drug product development and a trend towards suboptimal modelling practices, resulting in models that may not give reliable predictions in practice. There is an overwhelming focus on benchtop experimental outcomes obtained for a specific modelling aim, leaving the capabilities of data scraping or the use of combined modelling approaches yet to be fully explored. Moreover, the preference for high accuracy can lead to a reliance on black box methods over interpretable models. This further limits the widespread adoption of machine learning as black boxes yield models that cannot be easily understood for the purposes of enhancing product performance. In this review, recommendations for conducting machine learning research for drug product development to ensure trustworthiness, transparency, and reliability of the models produced are presented. Finally, possible future directions on how research in this area might develop are discussed to aim for models that provide useful and robust guidance to formulators. © 2023
Keywords
Artificial intelligence, Computational pharmaceutics, Data-driven modelling, Drug formulation, Property prediction
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ISBN
ISSN
0928-0987
1879-0720
1879-0720
Language
English
Created during FHNW affiliation
Yes
Strategic action fields FHNW
Publication status
Published
Review
Peer review of the complete publication
Open access category
Gold
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Citation
Murray, J. D., Lange, J. J., Bennett-Lenane, H., Holm, R., Kuentz, M., O’Dwyer, P. J., & Griffin, B. T. (2023). Advancing algorithmic drug product development. Recommendations for machine learning approaches in drug formulation. European Journal of Pharmaceutical Sciences, 191. https://doi.org/10.1016/j.ejps.2023.106562