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Table 5 Best ten results for fingerprints/similarity metrics combinations

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

FP Metrics BCF R2 BCF RMSE LogP R2 LogP RMSE DES UTI
Extended 37 0.546 0.917 0.775 0.872 0.970 0.971
Extended 34 0.546 0.919 0.776 0.870 0.970 0.970
Extended 18 0.542 0.922 0.777 0.869 0.965 0.965
Pubchem 28 0.541 0.906 0.772 0.870 0.963 0.963
Extended 42 0.534 0.919 0.780 0.858 0.961 0.962
Default 18 0.549 0.913 0.766 0.890 0.954 0.955
Extended 13 0.541 0.913 0.770 0.875 0.954 0.954
Default 34 0.549 0.913 0.765 0.891 0.953 0.953
Extended 1 0.540 0.917 0.770 0.876 0.950 0.950
Default 37 0.549 0.913 0.764 0.893 0.950 0.950
  1. FP stands for the fingerprint type, Metrics for the number (id) of the binary similarity coefficient (as reported in Table 3), for the R2 correlation coefficient, RMSE for the root mean square error, DES for the desirability function, UTI for the utility function.