Table 3.

Four most influential physicochemical descriptors used for modeling

Descriptor	Description	Family
B_rotR	Fraction of rotatable bonds: b_rotN divided by b_heavy	Atom counts and bond counts
Petitjean	Value of (diam − radius)/diam (31)	Adjacency and distance matrix descriptors
SlogP	Log of the octanol/water (o/w) partition coefficient. This property is an atomic contribution model (40) that calculates logP from the given structure; i.e., the correct protonation state. Results may vary from the logP(o/w) descriptor. The training set for SlogP was ∼7,000 structures	Physical properties
Vsurf_CP	Critical packing parameter	Surface area, vol, and shape descriptors