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Equivariant Graph Neural Networks for Toxicity Prediction
[Image: see text] Predictive modeling of toxicity is a crucial step in the drug discovery pipeline. It can help filter out molecules with a high probability of failing in the early stages of de novo drug design. Thus, several machine learning (ML) models have been developed to predict the toxicity o...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10583285/ https://www.ncbi.nlm.nih.gov/pubmed/37690056 http://dx.doi.org/10.1021/acs.chemrestox.3c00032 |