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 Bagging algorithm and IBk (with K-nearest neighbors = 10 and True cross-validation) as classifier 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;0.6]_B_AB_nCi_2_M13_SS2_T_KA_v-e_MID
GV[5]_K_F_AB_nCi_2_M1_SS0_T_KA_a_MID
HM_F_AB_nCi_2_M14_MP8_T_KA_p_MID
I50_F_AB_nCi_2_M12_SS2_T_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 = 0.925, MAE = 5.2393, RMSE = 6.8904, RAE = 37.7082 %, and RRSE = 38.1042 %.
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