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 the Vote meta classifier in Weka 3.9.4 with 10-fold cross-validation, by using the “maximum” combination rule of these base learners: Linear Regression, SMOreg and Gaussian
Processes (both with Pearson Universal Kernel (PUK)) algorithms. The 6 QuBiLS-MIDAS descriptors are namely:
ES_RA_F_AB_nCi_2_M1_SS0_T_LGL[2-3]_psa_MID
N1_B_AB_nCi_2_M8_SS12_A_KA_a-e_MID
GV[5]_K_F_AB_nCi_2_M1_SS0_T_KA_a_MID
I50_TrF_AB_nCi_3_M22(M8)_MP1_T_KA_p_MID
AC[4]_K_Tr_AB_nCi_3_M20(M15)_SS1_T_KA_m-psa-a_MID
GV[3]_K_TrB_AB_nCi_3_M25(M15)_SS3_T_LG3L[2-3]_LGL[2-3]_r-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 = 0.9281, MAE = 6.2448, RMSE = 8.6206, RAE = 44.945 %, and RRSE = 47.6722 %.
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