. 2022 Jul 25;7(30):26952–26964. doi: 10.1021/acsomega.2c03812

Table 2. ΔΔG^‡ Prediction Performance for the Out-of-Sample Data Sets^a.

descriptor	test sub (216)	test cat (304)	test sub-cat (171)
Dragon	0.141	0.419	0.471
MOE	0.150	0.480	0.545
ASO	0.144 (0.161^b)	0.285 (0.211^b)	0.311 (0.238^b)
Mol2vec	0.131	0.344	0.404
ECFP6	0.135	0.215	0.212
One-hot	0.253 (0.178^d)	0.575 (0.447^d)	0.444 (0.507^d)
MFF^c	0.137^d	0.254^d	0.262^d

MAE [kcal mol^–1].

Reported performances in a previous study.²²

Multiple fingerprint features.

Reported performance in a previous study.³⁷

Table 2. ΔΔG‡ Prediction Performance for the Out-of-Sample Data Setsa.