Figure 5: Best performing method subchallenge 1 and subchallenge 2.
From: Prediction of human population responses to toxic compounds by a collaborative competition
The prediction procedure of the best performing team of subchallenge 1. (a) Workflow of prediction for subchallenge 1. (b) Heatmap of number of cell lines in each category of “genetic cluster” (1–10, x axis) and geographic subpopulation (y axis). (c) Modeling workflow used by team QBRC for Toxicogenetics Challenge subchallenge 2. The model starts from deriving potential toxicity-related features by comparing response data and chemical descriptor profiles (step 1) and classifying compounds based on their toxicity responses (step 2). Then, group-specific models are built based on group-specific chemical features and the entire training set (step 3). Finally, the toxicity of a new compound is calculated as a weighted average of the predicted toxicities from each group-specific model (step 4). (d) In step 3, differentially distributed features and all training samples are used to develop group-specific models. (e) In step 4, model applicability domain and the similarities between the new compound and the compound group are used to determine the weights for each group-specific model.
