Description:
Regression model with 4 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 Stacking algorithm as default in Weka 3.9.4 with 10-fold cross-validation by using IBk (with K-nearest neighbors = 10 and True cross-validation) algorithm as meta classifier
and as classifiers: Gaussian Processes, SMOreg (both with Pearson Universal Kernel (PUK)) and Random Forest. Weka 3.9.4 with 10-fold cross-validation. The 4 QuBiLS-MIDAS descriptors are namely:
AC[6]_S_F_AB_nCi_2_M14_MP1_T_LGP[1]_a_MID
AC[5]_S_F_AB_nCi_2_M15_MP2_T_LGP[2]_c_MID
S_B_AB_nCi_2_M8_NS7_T_LGL[2-3]_p-h_MID
AC[2]_S_B_AB_nCi_2_M3_SS6_n_T_LGP[2]_a-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 = 0.892, MAE = 5.395, RMSE = 7.1045, RAE = 40.8101 %, and RRSE = 44.7571 %.
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