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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Cas Wognum

2 results in Authors: Cas Wognum

Biological and Medicinal Chemistry

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters

Version 2 posted 07 November 2024

2,255

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Theoretical and Computational Chemistry

Real-World Molecular Out-Of-Distribution: Specification and Investigation

Prudencio Tossou, Cas Wognum, Michael Craig, Hadrien Mary, Emmanuel Noutahi

Version 2 posted 26 July 2023

1,743

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