TABLE 5.

Evaluation of the similarity of the generated molecules.

Model test		FCD (↓)		SNN (↑)		Frag (↑)		Scaff (↑)
Data	Model	Test	TestSF	Test	TestSF	Test	TestSF	Test	TestSF
Aliphatic Rings	Mol-CycleGAN	0.574	0.600	0.498	0.486	0.954	0.475	0.277	0.090
	LA-CycleGAN	0.568	0.600	0.502 a	0.493	0.963	0.664	0.374	0.108
Aromatic Rings	Mol-CycleGAN	0.391	0.047	0.142	0.467	0.142	0.109	0.563	0.157
	LA-CycleGAN	0.361	0.046	0.481	0.471	0.166	0.471	0.577	0.199
HBA	Mol-CycleGAN	0.389	0.442	0.479	0.464	0.331	0.473	0.759	0.134
	LA-CycleGAN	0.382	0.417	0.479	0.468	0.347	0.514	0.799	0.141
HBD	Mol-CycleGAN	0.392	0.444	0.480	0.464	0.318	0.456	0.660	0.137
	LA-CycleGAN	0.384	0.330	0.480	0.468	0.328	0.486	0.689	0.137

^aThe bolded data in Table 5 represents the best value for the column.