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 Stochastic Gradient Descent (SGD) algorithm as default 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[3]_K_F_AB_nCi_2_M16_MP1_T_KA_c_MID
RA_Q_AB_nCi_2_M16_SS2_X_KA_a_MID
Q2_B_AB_nCi_2_M11_SS7_T_KA_v-e_MID
GV[1]_K_Tr_AB_nCi_3_M25(M15)_NS2_T_LGA[4.0-5.0]_m-psa-c_MID
AC[3]_K_TrC_AB_nCi_3_M20(M8)_NS5_T_KA_c_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 MCC = 1, ROC Area = 1, PRC Area = 1, TP Rate = 1, FP Rate = 0, Q (%) = 100, and Precision = 1.
Reference:
Gaudin et al. Carboxamides Combining Favorable Olfactory Properties with Insect Repellency. 2008, 5(4), 617-635. DOI: 10.1002/cbdv.200890058