Description:
Regression model with 5 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 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 (with Pearson Universal Kernel (PUK)), Linear Regression, and M5P. The 5 QuBiLS-MIDAS descriptors are namely:

GOWAWA[0.0;NONE;2;W-OWA;0.7;0.8]_B_AB_nCi_2_M12_SS5_T_KA_v-e_MID
TS[2]_N3_Q_AB_nCi_2_M8_MP6_n_T_KA_e_MID
CHOQUET[D;0.5;AO2;0.6]_Q_AB_nCi_2_M15_MP4_T_KA_v_MID
ES_I50_F_AB_nCi_2_M12_NS1_T_KA_psa_MID
Q1_B_AB_nCi_2_M10_SS2_T_KA_v-e_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 = 0.8983, MAE = 5.521, RMSE = 6.7655, RAE = 41.763 %, and RRSE = 42.6216 %.

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