A generalizable definition of chemical similarity for read-across

Table 6 Best ten results for keys weights/similarity metrics combinations

W_fp	W_hd	W_cd	W_fg	Metrics	BCF R²	BCF RMSE	LogP R²	LogP RMSE	DES	UTI
0.4	0.1	0.35	0.15	3	0.63	0.83	0.87	0.68	0.996	0.996
0.3	0.15	0.35	0.2	3	0.62	0.84	0.87	0.67	0.996	0.996
0.3	0.15	0.3	0.25	3	0.62	0.84	0.87	0.68	0.993	0.993
0.3	0.1	0.35	0.25	3	0.62	0.84	0.87	0.67	0.992	0.992
0.3	0.2	0.35	0.15	3	0.62	0.84	0.87	0.67	0.992	0.992
0.3	0.2	0.3	0.2	3	0.62	0.84	0.87	0.68	0.991	0.991
0.3	0.2	0.25	0.25	3	0.62	0.84	0.87	0.69	0.989	0.989
0.4	0.15	0.3	0.15	3	0.62	0.83	0.86	0.70	0.989	0.989
0.4	0.1	0.3	0.2	3	0.62	0.84	0.86	0.69	0.988	0.988
0.3	0.05	0.35	0.3	3	0.61	0.85	0.87	0.67	0.988	0.988

W_xx stands for the weights of the different keys contributions (FP, HD, CD, FG, as defined in the article), Metrics for the number (id) of the non-binary similarity coefficient (as reported in Table 4), for the R2 correlation coefficient, RMSE for the root mean square error, DES for the desirability function, UTI for the utility function.

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