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 Additive Regression meta classifier, using the SMOreg (with Pearson Universal Kernel - PUK) algorithm as classifier in Weka 3.9.4 with 10-fold cross-validation. The 6
QuBiLS-MIDAS descriptors are namely:
VC_F_AB_nCi_2_M12_NS1_X_KA_psa_MID
RA_B_AB_nCi_2_M8_MP5_T_KA_r-v_MID
TS[1]_I50_Q_AB_nCi_2_M1_MP1_T_KA_e_MID
GV[5]_K_F_AB_nCi_2_M1_SS0_T_KA_a_MID
I50_F_AB_nCi_2_M2_SS7_T_KA_e_MID
CHOQUET[D;-0.9;AO2;0.0]_F_AB_nCi_2_M13_SS12_T_KA_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 = 0.9212, MAE = 6.5685, RMSE = 8.2065, RAE = 47.2747 %, and RRSE = 45.3821 %.
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