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Explainable machine learning predictions of dual-target compounds reveal characteristic structural features
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 motifs that a...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8566526/ https://www.ncbi.nlm.nih.gov/pubmed/34732806 http://dx.doi.org/10.1038/s41598-021-01099-4 |