Fig. 5

Nearest-neighbour distance distributions for intra-class and inter-class pairs among compounds annotated with a binary toxicity class, and linear discriminant analysis projections on the same data. The molecular descriptor space is used in a, b, the protein target descriptor space in c, d, and the in vitro qHTS space in e, f. Larger differences in nearest-neighbour distributions and LDA projections are evident in the molecular and protein target descriptor spaces than in the in vitro qHTS space