Table 2.

Solution of the PLS inversion and its distance to the molecular descriptor values of the reference ligand.

	IF-80	B05[O-S]	SpMin2,Bh(i)	IVDE	G2e	H6e	B05[N–Cl]	Dist(X)
X	0	0	2.069	1.841	0.151	0.977	0	n.a.
X*	0	0	2.082	1.811	0.173	0.997	0	0.044
ΔX	0	0	0.013	0.030	0.022	0.020	0	n.a.

The solution of the PLS inversion is denoted by X*. All the abbreviations explained in the main text and/or Supporting Information.