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...

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Detalles Bibliográficos
Autores principales: Cremer, Julian, Medrano Sandonas, Leonardo, Tkatchenko, Alexandre, Clevert, Djork-Arné, De Fabritiis, Gianni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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