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 Linear Regression algorithm as default in Weka 3.9.4 with 10-fold cross-validation. The 5 QuBiLS-MIDAS descriptors are namely:
AC[6]_S_B_AB_nCi_2_M8_NS2_o_T_LGP[2]_m-s_MID
GOWAWA[0.0;NONE;2;W-OWA;0.7;0.8]_B_AB_nCi_2_M12_SS5_T_KA_v-e_MID
CHOQUET[D;0.5;AO2;0.6]_Q_AB_nCi_2_M15_MP4_T_KA_v_MID
Q1_B_AB_nCi_2_M10_SS2_T_KA_v-e_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 = 0.8708, MAE = 6.2359, RMSE = 7.5613, RAE = 47.1711 %, and RRSE = 47.6351 %.
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