Fig. 2

Structure–activity landscapes of the training set and the evaluation set. Results shown in panels a–c were calculated using Morgan fingerprints, and results shown in panels d–f were calculated using Indigo full fingerprints, respectively. Panels a, d maximum SALI values per chemical for agonist activities of the training set chemicals projected on the 3D space described in Fig. 1. Panels b, e distributions of the SALI values for agonist activities (overlaid plots). Panels c, f distributions of the SALI values for antagonist activities (overlaid plots)