Description:
Regression model with 6 QuBiLS-MIDAS descriptors used for the logarithmic values prediction of the Percentage of Repellency, PR, (%) to trigger Blatella germanica cockroach repellency.
The training was performed with the Stacking algorithm as default in Weka 3.9.4 with 10-fold cross-validation by using Random Forest algorithm as meta classifier and as classifiers: Gaussian Processes, Linear
Regression, and M5P. The 6 QuBiLS-MIDAS descriptors are namely:
AC[7]_S_B_AB_nCi_2_M3_NS1_n_T_LGP[2]_e-p_MID
AC[4]_S_F_AB_nCi_2_M14_MP3_n_T_LGP[5]_a_MID
ES_RA_F_AB_nCi_2_M1_SS0_T_LGL[2-3]_psa_MID
AC[6]_K_F_AB_nCi_2_M11_MP1_T_LGP[2]_s_MID
AC[6]_S_F_AB_nCi_2_M13_MP2_n_T_LGP[5]_c_MID
S_F_AB_nCi_2_M8_NS7_T_LGP[1]_s_MID
Training set:
34 compounds extracted from 10.1002/cbdv.200890058
Performance:
For a 10-fold cross-validation, the statistical parameters (performance without applicability domain) are R = 0.9147, MAE = 5.3204, RMSE = 7.1568, RAE = 38.2919 %, and RRSE = 39.577 %.
Classification Breakpoint:
The breakpoint is 90 %. Values greater than or equal to the breakpoint will elicit a repellent response in Blatella germanica and Periplaneta americana cockroaches. Lower values represent certain actions occurring, however, these are not enough to activate a repellent reaction.
Reference:
Gaudin et al. Carboxamides Combining Favorable Olfactory Properties with Insect Repellency. 2008, 5(4), 617-635. DOI: 10.1002/cbdv.200890058