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 SMOreg (with Pearson Universal Kernel - PUK) algorithm in Weka 3.9.4 with 10-fold cross-validation. The 6 QuBiLS-MIDAS descriptors are namely:

S_B_AB_nCi_2_M8_NS7_T_LGL[2-3]_p-h_MID
S_B_AB_nCi_2_M3_NS0_T_LGL[2-3]_m-p_MID
Q1_F_AB_nCi_2_M8_SS4_T_KA_v_MID
ES_I50_F_AB_nCi_2_M12_NS1_T_KA_psa_MID
AC[3]_K_Tr_AB_nCi_3_M20(M1)_NS6_T_KA_m-psa-c_MID
GV[5]_K_TrB_AB_nCi_3_M22(M8)_MP7_A_LG3L[6-7]_LGL[6-7]_r-p_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 = 0.9042, MAE = 5.6501, RMSE = 6.8678, RAE = 42.7396 %, and RRSE = 43.2663 %.

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