Concepedia

Application of variational graph encoders as an effective generalist algorithm in computer-aided drug design

Hilbert Yuen In Lam, Robbe Pincket, Hao Han, Xing Er Ong, Zechen Wang, Jamie Hinks, Yanjie Wei, Weifeng Li, Liangzhen Zheng, Yuguang Mu

Nature Machine Intelligence · 2023 · 30 citations · 44 references

DOI

Concepts

References

44

DrugBank 5.0: a major update to the DrugBank database for 2018

David S. Wishart, Yannick Djoumbou-Feunang, An Chi Guo et al. · Nucleic Acids Research · 2017 · 8.8K citations · Full text

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ChEMBL: a large-scale bioactivity database for drug discovery

Anna Gaulton, Louisa J. Bellis, A. Patrícia Bento et al. · Nucleic Acids Research · 2011 · 4.5K citations · Full text

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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

John J. Irwin, Brian K. Shoichet · Journal of Chemical Information and Modeling · 2004 · 4.1K citations · Full text

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Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

ACS Central Science · 2018 · 3K 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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