Table 4.

List and brief description of the classical molecular descriptors (MDs) selected for CYP2C9. Some examples of molecules with low and high MD values are also reported.

MD	Description	Reference	Model	Low Value		High Value
nBM	Number of multiple bonds.	[10]	CART		0		44
Sp	Sum of atomic polarizabilities scaled on Carbon atom.	[10]	CART		5.0		56.1
ARR	Ratio between the number of aromatic bonds over the total number of non-H bonds.	[10]	CART		0		0.96
HyWi_B(m)	Hyper-Wiener-like index from Burden matrix weighted by mass.	[55]	k-NN		2.3		5.1
GATS2i	Geary autocorrelation of lag 2 weighted by ionization potential.	[56]	k-NN		0.09		1.93
Eta_betaP_A	Eta pi and lone pair average VEM count.	[49]	k-NN		0		1.02
nPyrimidines	Number of Pyrimidines.	[10]	CART		0		2
nRNR2	Number of aliphatic tertiary amines.	[10]	k-NN		0		3
F01[C–N]	Frequency of C–N at topological distance 1.	[57]	k-NN		0		19
MLOGP	Moriguchi octanol-water partition coefficient.	[50]	k-NN		-6.3		9.6