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 Linear Regression algorithm in Weka 3.9.4 with 10-fold cross-validation. The 6 QuBiLS-MIDAS descriptors are namely:

N1_B_AB_nCi_2_M8_SS12_A_KA_a-e_MID
N2_B_AB_nCi_2_M13_MP12_T_KA_r-e_MID
GOWAWA[0.0;NONE;2;W-OWA;0.5;0.7]_Q_AB_nCi_2_M13_MP4_T_KA_e_MID
TS[2]_I50_Q_AB_nCi_2_M1_MP1_X_KA_a_MID
GOWAWA[0.0;NONE;2;W-OWA;0.5;0.7]_F_AB_nCi_2_M5_SS7_T_KA_e_MID
VC_F_AB_nCi_2_M3_SS7_A_KA_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 = 0.8647, MAE = 7.8211, RMSE = 8.8575, RAE = 56.2898 %, and RRSE = 48.9819 %.

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