Cargando…
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
We here present a streamlined, explainable graph convolutional neural network (gCNN) architecture for small molecule activity prediction. We first conduct a hyperparameter optimization across nearly 800 protein targets that produces a simplified gCNN QSAR architecture, and we observe that such a mod...
| Autores principales: | , , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9325818/ https://www.ncbi.nlm.nih.gov/pubmed/34817762 http://dx.doi.org/10.1007/s10822-021-00421-6 |