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 Logistic algorithm in Weka 3.9.4 with a 10-fold cross-validation. A number of 6 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
AC[2]_K_F_AB_nCi_2_M15_MP2_T_LGP[2]_psa_MID
AC[3]_K_F_AB_nCi_2_M16_MP1_T_KA_c_MID
S_F_AB_nCi_2_M1_SS6_o_T_LGP[2]_a_MID
K_B_AB_nCi_2_M10_NS2_T_LGL[5-6]_e-h_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