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Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades
Open accessAbstract
Over the past two decades, an in silico absorption, distribution, metabolism, and excretion (ADMET) platform has been created at Bayer Pharma with the goal to generate models for a variety of pharmacokinetic and physicochemical endpoints in early drug discovery. These tools are accessible to all scientists within the company and can be a useful in assisting with the selection and design of novel leads, as well as the process of lead optimization. Here. we discuss the development of machine-learning (ML) approaches with special emphasis on data, descriptors, and algorithms. We show that high company internal data quality and tailored descriptors, as well as a thorough understanding of the experimental endpoints, are essential to the utility of our models. We discuss the recent impact of deep neural networks and show selected application examples.
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“Recent lessons shared by scientists at AstraZeneca (83), Bayer (84), Merck (85) and GSK (86) highlight the complexities of ADMET property prediction (87).”
From Artificial Intelligence for Drug Discovery: Are We There Yet? (2024) · cites this paper as [85]
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Metadata
- Authors
- Göller, A. H., Kuhnke, L., Montanari, F., Bonin, A., Schneckener, S., ter Laak, A., Wichard, J., Lobell, M., & Hillisch, A.
- Affiliations
- Bayer (Germany) (DE)
- Corresponding author
- Hillisch, Alexander
- ORCID
- Venue
- Drug Discovery Today
- Publisher
- Elsevier BV
- Published
- 2020-09
- Volume
- 25
- Issue
- 9
- Pages
- 1702-1709
- ISSN
- 1359-6446 (ISSN-L)
- OpenAlex
- W3041286284
- Cited by
- 215
- References
- 62
- Citations by year
- 2026: 22 · 2025: 38 · 2024: 56 · 2023: 38 · 2022: 30 · 2021: 27 · 2020: 3
- FWCI
- 2.18
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Licence
- Locations
- Drug Discovery Today (publishedVersion, cc-by-nc-nd)
- PubMed (publishedVersion)
- Topics
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Pharmacology › Pharmacogenetics and Drug Metabolism
- Keywords
- machine learning, pharmacokinetic prediction, physicochemical properties, early drug discovery, deep neural network, molecular descriptors, lead optimization
- MeSH terms
- Machine Learning, Animals, Computer Simulation, Pharmaceutical Preparations, Humans, Intestinal Absorption, Models, Theoretical, Pharmacokinetics
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