Extended Data Fig. 10: Toxicity Predictions.
From: Generative AI for designing and validating easily synthesizable and structurally novel antibiotics
Predictions of the probability of clinical toxicity using an ensemble of ten Chemprop-RDKit models trained on the ClinTox dataset. ‘Non-toxic compounds’ show the toxicity predictions of the model on the non-toxic molecules in the dataset (n = 1,372), where each molecule’s prediction score comes from the one model in the ensemble for which that molecule was in the test set. ‘Toxic compounds’ shows the same toxicity predictions for the toxic molecules in the dataset (n = 112). ‘Selected six’ shows the average prediction of the ensemble of ten models on the six potent generated molecules. Blue horizontal lines represent the mean predictions for each set.
