Fig. 2

Predicted profiles and molecular docking. The figure shows the predicted target profiles for two compounds against 7 receptors. The prediction is either low-scoring, high-scoring or unknown presented in green, red and blue color respectively. The prediction models were developed based on QuickVina docking scores. Following QuickVina, in general, a low-score prediction means high-affinity and vice versa. An unknown prediction means the model has either failed to recognize a class for the compound or the compound is predicted to be part of both classes with the given confidence level. The p-values for the low-score and high-score class are also available by hovering over the prediction cells, seen here in the black placeholder. A molecule of interest can then be docked against a particular receptor using QuickVina