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Prediction of enzyme inhibition (IC50) using a combination of protein–ligand docking and semiempirical quantum mechanics

Published Online: 2025-07-12

Published Print: 2025-08

Authors

Glen, Robert C. https://orcid.org/0000-0003-1759-2914
Cole, Jason C. https://orcid.org/0000-0002-0291-6317
Stewart, James J. P. https://orcid.org/0000-0001-6280-8695
License Information

Text and Data Mining valid from 2025-07-12

Version of Record valid from 2025-07-12
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Article History

Received: 8 May 2025

Accepted: 12 June 2025

First Online: 12 July 2025

Declarations

:

: Not applicable.

: The authors declare no competing interests.

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