Fig. 1

Workflow for the study of screening hepatotoxic compounds in TCM-WMC based AI methods. DILI Dataset was collected from public databases and published literatures. PaDEL was used to calculate molecular descriptors/fingerprints of DILI dataset compounds. Nine machine learning models of Stochastic gradient descent (SGD), k-nearest neighbor (kNN), Support vector machine (SVM), Naive bayes (NB), Decision tree (DT), Random forest (RF), Artificial neural network (ANN), Adaboost, Logistic regression (LR) and one deep learning model (DBN) were adopted to develop DILI AI models