Description:
Regression model with 5 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, as default in Weka 3.9.4 with 10-fold cross-validation. The 5 QuBiLS-MIDAS
descriptors are namely:
VC_TrC_AB_nCi_3_M25(M3)_NS4_T_KA_h_MID
I50_TrF_AB_nCi_3_M22(M8)_MP1_T_KA_p_MID
S_TrC_AB_nCi_3_M22(M3)_SS2_T_KA_p_MID
AC[4]_K_Tr_AB_nCi_3_M20(M15)_SS1_T_KA_m-psa-a_MID
N2_TrB_AB_nCi_3_M20(M16)_MP1_T_LGBA[1.570-1.884]_r-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 = 0.929, MAE = 5.896, RMSE = 7.4428, RAE = 42.4344 %, and RRSE = 41.1586 %.
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