Description:
Regression model with 6 QuBiLS-MIDAS descriptors used for the logarithmic values prediction of the Percentage of Repellency, PR, (%) to trigger Periplaneta americana cockroach repellency.
The training was performed with the Additive Regression meta classifier, using the Gaussian Processes (with Pearson Universal Kernel - PUK) algorithm in Weka 3.9.4 with 10-fold cross-validation. The 6 QuBiLS-MIDAS
descriptors are namely:
AC[2]_K_Tr_AB_nCi_3_M20(M1)_SS4_T_KA_psa-a-c_MID
AC[3]_K_Tr_AB_nCi_3_M20(M1)_NS6_T_KA_m-psa-c_MID
AC[4]_K_TrC_AB_nCi_3_M20(M15)_SS2_C_KA_m_MID
I50_TrF_AB_nCi_3_M26(M15)_SS1_T_LGBA[0.314-0.628]_p_MID
GV[5]_K_TrB_AB_nCi_3_M22(M8)_MP7_A_LG3L[6-7]_LGL[6-7]_r-p_MID
AC[2]_K_Tr_AB_nCi_3_M20(M1)_SS4_T_KA_psa-a-c_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 = 0.8945, MAE = 6.0508, RMSE = 6.9016, RAE = 45.7708 %, and RRSE = 43.4792 %.
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