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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Andreas Bender

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Review Aug 2026

Artificial intelligence in drug discovery - what it is, where we stand and the path forward.

Recommendations are provided for the development of AI in drug discovery with the aim of increasing its translational relevance, including benchmarking studies of AI tools in drug discovery need to move on from model validation and instead focus on their ability to improve decision making.

Andreas Bender, Morgan C. Thomas, J. Scannell et al. · 10 citations
Open access Aug 2026

Model Validation Protocols for Machine Learning in Small Molecule Drug Discovery

This work presents a model validation framework consisting of five recommendations that would enable the community to move beyond aggregate metrics toward understanding where and why molecular property prediction models fail, and connects evaluation choices to real-world applications and case studies encountered in pha...

Srijit Seal, Akshat Shirish Zalte, David Alencar Araripe et al. · 0 citations

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