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 IBk (with K-nearest neighbors = 10 and True cross-validation) algorithm in Weka 3.9.4 with a 10-fold cross-validation. 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
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
IB_K_Q_AB_nCi_2_M10_SS0_T_LGL[2-3]_a_MID
IB_S_Q_AB_nCi_2_M15_MP1_T_LGL[2-3]_a_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