Predicting gastrointestinal drug effects using contextualized metabolic models
Fig 3
Out-of-sample ROC curve for intestinal obstruction, gastrointestinal toxicity, carcinoma, ulcer, polyp, candidiasis, hemorrhage, and inflammation.
The features used for comparison were the sampled flux values in metabolic models, the minimal and maximal metabolic flux values per reaction as determined using FVA, gene expression as reported in the connectivity map, and the combined gene expression and sampled reaction flux values. The comparison was performed using the AUROC of each classifier. The full list of side effects and the corresponding AUROC values can be found in S3 Table. G stands for genes, Ms stands for metabolism sampling, Mf stands for metabolism FVA, and GMs stands for genes combined with metabolism sampling.