Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking

Francesco Gentile, Jean Charle Yaacoub, James Gleave, Michael Fernandez, Anh-Tien Ton, Fuqiang Ban, Abraham Stern, Artem Cherkasov

Published: 2022-02-03 DOI: 10.1038/s41596-021-00659-2

Drug Discovery

Virtual Screening

Artificial Intelligence

Deep Docking

Chemical Libraries

AI 解读

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Data integration（数据集成）

Heterogeneity（异质性）

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With the recent explosion of chemical libraries beyond a billion molecules, more efficient virtual screening approaches are needed. The Deep Docking (DD) platform enables up to 100-fold acceleration of structure-based virtual screening by docking only a s
Introduction
Materials
Procedure 1: manual DD
Procedure 2: automated DD
Troubleshooting
Timing
Anticipated results
References
ACKNOWLEDGMENTS

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Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking

Supplementary information

Supplementary Information

Reporting Summary

Supplementary Table 3

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