Vázquez, Javier http://orcid.org/0000-0003-4400-6378
García, Ricardo
Llinares, Paula
Luque, F. Javier http://orcid.org/0000-0002-8049-3567
Herrero, Enric http://orcid.org/0000-0001-7837-3593
Funding for this research was provided by:
Universitat de Barcelona
Article History
Received: 1 March 2024
Accepted: 26 March 2024
First Online: 4 April 2024
Declarations
:
: Not applicable.
: Not applicable.
: Not applicable.
: The authors have no competing interests to declare that are relevant to the content of this article.
: JV and EH are employees of Pharmacelera S.L.
: The python script to perform the clustering in the ensemble query (<i>Q</i><sub><i>ENS</i></sub>) and the DUD-E<sup>+</sup>-Diverse set (SMILES codes for the actives, decoys, and query) are available in the public GitHub repository at ExternalRef removed.