Description:
Regression model with 6 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 Additive Regression meta classifier, using the SMOreg (with Pearson Universal Kernel - PUK) algorithm in Weka 3.9.4 with 10-fold cross-validation. The 6 QuBiLS-MIDAS descriptors
are namely:
V_Q_AB_nCi_2_M8_SS6_A_KA_v_MID
CHOQUET[D;-0.9;AO2;0.6]_B_AB_nCi_2_M15_MP2_T_KA_v-e_MID
VC_F_AB_nCi_2_M12_NS1_X_KA_psa_MID
I50_B_AB_nCi_2_M3_NS2_T_KA_v-m_MID
Q1_F_AB_nCi_2_M8_SS4_T_KA_v_MID
RA_B_AB_nCi_2_M8_MP5_T_KA_r-v_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 = 0.8851, MAE = 5.8071, RMSE = 7.6038, RAE = 43.9273 %, and RRSE = 47.903 %.
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