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Evaluating molecular representations in machine learning models for drug response prediction and interpretability
Machine learning (ML) is increasingly being used to guide drug discovery processes. When applying ML approaches to chemical datasets, molecular descriptors and fingerprints are typically used to represent compounds as numerical vectors. However, in recent years, end-to-end deep learning (DL) methods...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
De Gruyter
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9521826/ https://www.ncbi.nlm.nih.gov/pubmed/36017668 http://dx.doi.org/10.1515/jib-2022-0006 |