Lessons learnt from machine learning in early stages of drug discovery

Claudio N. Cavasottoa Computational Drug Design and Biomedical Informatics Laboratory, Instituto de Investigaciones en Medicina Traslacional (IIMT), CONICET-Universidad Austral, Pilar, Buenos Aires, Argentina;b Facultad de Ciencias Biomédicas, Universidad Austral, Pilar, Buenos Aires, Argentina;c Austral Institute for Applied Artificial Intelligence, Universidad Austral, Pilar, ArgentinaCorrespondence[email protected]
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Juan I. Di Filippob Facultad de Ciencias Biomédicas, Universidad Austral, Pilar, Buenos Aires, Argentina;c Austral Institute for Applied Artificial Intelligence, Universidad Austral, Pilar, Argentina;d Meton AI, Inc, Wilmington, DE, USAView further author information

Valeria Scardinoc Austral Institute for Applied Artificial Intelligence, Universidad Austral, Pilar, Argentina;d Meton AI, Inc, Wilmington, DE, USAView further author information

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Acknowledgments

Computing time from the CCAD (Centro de Computación de Alto Desempeño de la Universidad Nacional de Córdoba) is greatly appreciated.

Declaration of interest

The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.

Reviewer disclosures

Peer reviewers on this manuscript have no relevant financial or other relationships to disclose.

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Funding

This work was supported by the National Agency for the Promotion of Science and Technology (ANPCyT) (PICT-2021-1129).

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Lessons learnt from machine learning in early stages of drug discovery

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Lessons learnt from machine learning in early stages of drug discovery

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