Prediction of bioconcentration factors (BCF) using graph neural networks
Published in Computer Aided Chemical Engineering, 2021
Recommended citation: Medina, E.S., Linke, S. and Sundmacher, K., 2021. Prediction of bioconcentration factors (BCF) using graph neural networks. In Computer Aided Chemical Engineering (Vol. 50, pp. 991-997). Elsevier. https://doi.org/10.1016/B978-0-323-88506-5.50153-4
Here, we present a Graph Neural Network approach for the prediction of bioconcentration factors (BCF) of small organic molecules.