Table 4.

Number of of compounds and number of descriptors generated for the different data sets and molecular descriptors

	Data sets
	sr-mmp	nr-ahr	nr-er	cas N6512
Morgan fingerprints
#Compounds	6299	5647	5858	6509
Radius 1	3352	3525	3350	2935
Radius 2	21,542	23,695	21,974	19,131
Radius 3	49,764	55,725	51,200	48,325
Molecular signatures
#Compounds${}^{\text{a}}$	6193	5546	5761	6396
Height 1–1	504	514	487	405
Height 1–2	7524	8021	7547	6758
Height 1–3	33,237	36,601	33,900	31,581

${}^{\text{a}}$Number of compounds for molecular signatures are lower because the algorithm couldn’t generate descriptors for some compounds