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On the Best Way to Cluster NCI-60 Molecules
Machine learning-based models have been widely used in the early drug-design pipeline. To validate these models, cross-validation strategies have been employed, including those using clustering of molecules in terms of their chemical structures. However, the poor clustering of compounds will comprom...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10046274/ https://www.ncbi.nlm.nih.gov/pubmed/36979433 http://dx.doi.org/10.3390/biom13030498 |