Description:
Classification model developed to predict the Percentage of Repellency, PR, (%) in three breeds of cockroach (Blatella germanica, Periplaneta americana, and Blatta orientalis) in two classes: ACTIVE or INACTIVE. The breakpoint is 90 %. Values greater than or equal to the breakpoint will elicit a repellent response in these specific cockroaches and are represented as ACTIVE. Lower values represent certain actions occurring, however, these are not enough to activate the repellent response, these are classified as INACTIVE.

The training was performed with the tacking algorithm as default in Weka 3.9.4 with 10-fold cross-validation by using Naive Bayes algorithm as meta classifier and as classifiers: BayesNet, SMO (with Pearson Universal Kernel (PUK)), and Random Forest. A number of 5 QuBiLS-MIDAS descriptors are in the classification model. The QuBiLS-MIDAS descriptors are namely:

AC[5]_K_Q_AB_nCi_2_M16_MP1_T_LGL[1-2]_c_MID
V_B_AB_nCi_2_M12_SS3_o_T_LGL[1-2]_e-p_MID
AC[2]_K_F_AB_nCi_2_M15_MP2_T_LGP[2]_psa_MID
IB_K_Q_AB_nCi_2_M10_SS0_T_LGL[2-3]_a_MID
AC[3]_K_F_AB_nCi_2_M8_SS7_o_T_LGL[5-6]_c_MID

Training set:
34 compounds extracted from 10.1002/cbdv.200890058

Reference:
Gaudin et al. Carboxamides Combining Favorable Olfactory Properties with Insect Repellency. 2008, 5(4), 617-635. DOI: 10.1002/cbdv.200890058