. Author manuscript; available in PMC: 2021 Apr 29.

Published in final edited form as: Phys Chem Chem Phys. 2020 Apr 29;22(16):8373–8390. doi: 10.1039/d0cp00305k

Table 11:

Comparison of Log P predictions on the FDA set.

Method	R²	RMSE
GBDT-ESTD⁺-2-AD (2D+3D)⁵	0.935	0.51
MT-ESTD-1 (3D)⁵	0.920	0.57
ALOGPS (2D but the training set contains test set)⁵⁸	0.908	0.60
Our Cons-top 4 (2D)	0.901	0.63
XLOGP3 (2D)⁵⁸	0.872	0.72
XLOGP3-AA (2D)⁵⁸	0.847	0.80
CLOGP (2D)⁵⁸	0.838	0.88
TOPKAT (2D)⁵⁸	0.815	0.88
ALOGP98 (2D)⁵⁸	0.80	0.90
KowWIN (2D)⁵⁸	0.771	1.10
HINT (2D)⁵⁸	0.491	1.93