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

From: A generalizable definition of chemical similarity for read-across

Wfp Whd Wcd Wfg 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
  1. Wxx 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.