Neural network activation similarity: a new measure to assist decision making in chemical toxicology
Timothy E. H. Allen, Andrew J. Wedlake, Elena Gelžinytė, Charles Gong, Jonathan M. Goodman, Steve Gutsell, Paul J Russell · Chemical Science · 2020
Deep learning neural networks, constructed for the prediction of chemical binding at 79 pharmacologically important human biological targets, show extremely high performance on test data (accuracy 92.2 ± 4.2%, MCC 0.814 ± 0.093, ROC-AUC 0.96 ± 0.04).