. Author manuscript; available in PMC: 2017 Jan 1.

Published in final edited form as: J Mol Graph Model. 2015 Nov 17;63:22–28. doi: 10.1016/j.jmgm.2015.11.008

Table 5.

Representative Schrodinger descriptors in model M2, with corresponding average values for actives and inactives in Train1

Schrödinger descriptors	Weight	Average (Actives)	Average (Inactives)
#rtvFG	6.25	0.85	0.15
ALOGP9	5.21	19.52	1.95
#metab	4.99	4.82	2.47
#rotor	3.79	9.28	3.90
SAamideO	3.65	25.39	2.03
Maximal electrotopological negative variation (MENV)	−3.93	3.13	3.85
Dipole (Point Chg) -Y	−3.91	−1.38	0.32
PEOE4 (PEOE4)	−3.70	10.01	25.69
QPPCaco	−3.39	99.54	879.19
Molecule cyclized degree (MCD)	−3.13	0.45	0.71