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 Bagging algorithm and IBk (with K-nearest neighbors = 10 and True cross-validation) as classifier in Weka 3.9.4 with 10-fold cross-validation. The 6 QuBiLS-MIDAS descriptors are namely:

AC[4]_S_F_AB_nCi_2_M14_MP3_n_T_LGP[5]_a_MID
ES_RA_F_AB_nCi_2_M1_SS0_T_LGL[2-3]_psa_MID
AC[6]_K_F_AB_nCi_2_M11_MP1_T_LGP[2]_s_MID
AC[1]_S_Q_AB_nCi_2_M13_MP4_T_LGL[1-2]_h_MID
AC[6]_S_F_AB_nCi_2_M13_MP2_n_T_LGP[5]_c_MID
AC[2]_S_Q_AB_nCi_2_M10_SS6_T_LGL[2-3]_a_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 = 0.9313, MAE = 6.2625, RMSE = 7.7412, RAE = 45.0725 %, and RRSE = 42.8091 %.

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