SYBA: Bayesian estimation of synthetic accessibility of organic compounds

Table 5 The performance of classification models for the computationally picked T_CP test set

Model	AUC	Acc	SN	SP	Threshold
Default threshold
SYBA	0.903	0.962	0.925	1.000	0.0
SAScore	0.999	0.665	0.999	0.331	6.0
RF	0.995	0.892	0.784	0.999	0.5
Optimized threshold
SYBA	0.998	0.988	0.985	0.991	− 18.6
SAScore	0.999	0.990	0.986	0.993	4.5
SCScore	0.641	0.612	0.499	0.725	3.1
RF	0.995	0.973	0.960	0.986	0.2

ISSN: 1758-2946