Table 3

Four most influential physicochemical descriptors used for modeling

DescriptorDescriptionFamily
B_rotRFraction of rotatable bonds: b_rotN divided by b_heavyAtom counts and bond counts
PetitjeanValue of (diam − radius)/diam (31)Adjacency and distance matrix descriptors
SlogPLog 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 structuresPhysical properties
Vsurf_CPCritical packing parameterSurface area, vol, and shape descriptors