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Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization

Crossref DOI link: https://doi.org/10.1186/s13321-021-00554-8

Published Online: 2021-10-02

Published Print: 2021-12

Update policy: https://doi.org/10.1007/springer_crossmark_policy

Authors

Leguy, Jules https://orcid.org/0000-0002-6808-7806
Glavatskikh, Marta https://orcid.org/0000-0002-4691-0240
Cauchy, Thomas https://orcid.org/0000-0003-4259-3257
Da Mota, Benoit https://orcid.org/0000-0003-0807-8892
Funding

Funding for this research was provided by:

Ministère de l’Enseignement Supérieur et de la Recherche

Conseil Régional des Pays de la Loire
License Information

Text and Data Mining valid from 2021-10-02

Version of Record valid from 2021-10-02
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Article History

Received: 18 June 2021

Accepted: 15 September 2021

First Online: 2 October 2021

Declarations

:

: The authors declare that they have no competing interests.

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