Explainable machine learning predictions of dual-target compounds reveal characteristic structural features

Abstract Compounds with defined multi-target activity play an increasingly important role in drug discovery. Structural features that might be signatures of such compounds have mostly remained elusive thus far. We have explored the potential of explainable machine learning to uncover structural moti...

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Autores principales: Christian Feldmann, Maren Philipps, Jürgen Bajorath
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/e417e0653e004604a6e4ace6cc0f33c4
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