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Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease

Lookup NU author(s): Ben Cree, Dr Mat Bieniek, Dr Siddique Amin, Professor Akane KawamuraORCiD, Dr Daniel ColeORCiD

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Licence

This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).

Publication metadata

Author(s): Cree B, Bieniek MK, Amin S, Kawamura A, Cole DJ

Publication type: Article

Publication status: Published

Journal: Digital Discovery

Year: 2025

Volume: 4

Issue: 2

Pages: 438-450

Online publication date: 08/01/2025

Acceptance date: 08/01/2025

Date deposited: 30/01/2025

ISSN (electronic): 2635-098X

Publisher: Royal Society of Chemistry

URL: https://doi.org/10.1039/D4DD00343H

DOI: 10.1039/D4DD00343H

Data Access Statement: FEgrow is freely available, with a set of tutorials, at https://github.com/cole-group/FEgrow. ESI† data including oracle and prospective active learning datasets and scripts used to perform ancillary data analysis are available at https://github.com/cole-group/FEgrow_AL_data.

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Funding

Funder referenceFunder name
EPSRC
EP/S022791/1EPSRC
MR/T019654/1
UKRI

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