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 SMOreg algorithm (with Pearson Universal Kernel (PUK)) in Weka 3.9.4 with 10-fold cross-validation. The 6 QuBiLS-MIDAS descriptors are namely:
AC[6]_S_B_AB_nCi_2_M8_NS2_o_T_LGP[2]_m-s_MID
AC[3]_K_F_AB_nCi_2_M12_MP7_T_LGP[1]_c_MID
AC[3]_S_Q_AB_nCi_2_M16_MP2_T_LGL[1-2]_a_MID
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_M3_NS0_T_LGL[2-3]_m-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 = 0.8893, MAE = 6.2157, RMSE = 7.9229, RAE = 47.0183 %, and RRSE = 49.9133 %.
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