Table 1. Repartition of molecular descriptors correlated with OCT1 activity inhibition for BIMs (|r|>0.80).

Dragon ID Block	Block category	Block description	Number of descriptors	Number of correlated descriptors		% of correlated descriptors in each block
				Positive correlation (r > 0.8)	Negative correlation (r < -0.8)
1	0D-descriptors	Constitutional descriptors	43	0	0	0.0
2	0D-descriptors	Ring descriptors	32	0	0	0.0
3	2D-descriptors	Topological indices	75	11	0	14.7
4	2D-descriptors	Walk and path counts	46	0	0	0.0
5	2D-descriptors	Connectivity indices	37	1	0	2.7
6	2D-descriptors	Information indices	48	3	0	6.3
7	2D-descriptors	2D matrix-based descriptors	550	82	7	16.2
8	2D-descriptors	2D autocorrelations	213	2	0	0.9
9	2D-descriptors	Burden eigenvalues	96	0	0	0.0
10	2D-descriptors	P_VSA-like descriptors	45	0	0	0.0
11	2D-descriptors	ETA indices	23	0	0	0.0
12	2D-descriptors	Edge adjacency indices	324	0	0	0.0
13	3D-descriptors	Geometrical descriptors	38	3	0	7.9
14	3D-descriptors	3D matrix-based descriptors	90	4	4	8.9
15	3D-descriptors	3D autocorrelations	80	5	9	17.5
16	3D-descriptors	RDF descriptors	210	20	0	9.5
17	3D-descriptors	3D-MoRSE descriptors	224	6	0	2.2
18	3D-descriptors	WHIM descriptors	114	25	0	21.9
19	3D-descriptors	GETAWAY descriptors	273	0	16	5.9
20	3D-descriptors	Randic molecular profiles	41	5	0	12.2
21	0D-descriptors	Functional group counts	154	0	0	0.0
22	1D-descriptors	Atom-centred fragments	115	0	0	0.0
23	1D-descriptors	Atom-type E-state indices	170	0	0	0.0
24	2D-descriptors	CATS 2D	150	0	0	0.0
25	2D-descriptors	2D Atom Pairs	1596	3	0	0.1
26	3D-descriptors	3D Atom Pairs	36	0	0	0.0
27	others	Charge descriptors	15	2	1	20.0
28	others	Molecular properties	20	0	0	0.0
29	others	Drug-like indices	27	0	0	0.0