Description:
Regression model with 5 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 Vote meta classifier in Weka 3.9.4 with 10-fold cross-validation, by using the “average” combination rule of these base learners: Linear Regression, SMOreg (with Pearson Universal Kernel (PUK)), and IBk (with K-nearest neighbors = 10 and True cross-validation). The 5 QuBiLS-MIDAS descriptors are namely:

VC_TrC_AB_nCi_3_M25(M3)_NS4_T_KA_h_MID
AC[2]_K_Tr_AB_nCi_3_M20(M13)_NS2_T_KA_m-psa-a_MID
S_TrC_AB_nCi_3_M22(M3)_SS2_T_KA_p_MID
GV[3]_K_TrB_AB_nCi_3_M25(M15)_SS3_T_LG3L[2-3]_LGL[2-3]_r-s_MID
AC[4]_K_Tr_AB_nCi_3_M20(M15)_SS1_T_KA_m-psa-a_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 = 0.8508, MAE = 7.4141, RMSE = 9.9741, RAE = 52.9805 %, and RRSE = 54.0643 %.

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