Concepedia

A call for an industry-led initiative to critically assess machine learning for real-world drug discovery

Cas Wognum, Jeremy R. Ash, Matteo Aldeghi, Raquel Rodríguez-Pérez, Cheng Fang, Alan C. Cheng, Daniel Price, Djork-Arné Clevert, Ola Engkvist, W. Patrick Walters

Nature Machine Intelligence · 2024 · 24 citations · 7 references

DOI

Concepts

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7

Highly accurate protein structure prediction with AlphaFold

John Jumper, Alexander Pritzel, Tim Green et al. · Nature · 2021 · 45.2K citations · Full text

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MoleculeNet: a benchmark for molecular machine learning

Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg et al. · Chemical Science · 2017 · 2.9K citations · Full text

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The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods

Barbara Zdrazil, Eloy Félix, Fiona Hunter et al. · Nucleic Acids Research · 2023 · 1.2K citations · Full text

, , +17

Leakage and the reproducibility crisis in machine-learning-based science

Sayash Kapoor, Arvind Narayanan · Patterns · 2023 · 671 citations · Full text

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Artificial intelligence foundation for therapeutic science

Kexin Huang, Tianfan Fu, Wenhao Gao et al. · Nature Chemical Biology · 2022 · 184 citations · Full text

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