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 Vote meta classifier in Weka 3.9.4 with 10-fold cross-validation, by using the “minimum” combination rule of these base learners: SGD, Logistic, ), SMO (with Pearson Universal
Kernel (PUK)), and IBk (with K-nearest neighbors = 10 and True cross-validation) algorithms. A number of 5 QuBiLS-MIDAS descriptors are in the classification model. The QuBiLS-MIDAS descriptors are namely:
AC[3]_K_TrC_AB_nCi_3_M20(M8)_NS5_T_KA_c_MID
TS[6]_K_TrC_AB_nCi_3_M28_SS5_T_KA_v_MID
RA_Tr_AB_nCi_3_M22(M3)_SS7_T_LGBA[0.314-0.628]_a-e-v_MID
RA_Tr_AB_nCi_3_M22(M1)_SS7_T_KA_psa-e-v_MID
GV[6]_K_TrB_AB_nCi_3_M22(M15)_SS1_A_KA_r-p_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 = 0.912, PRC Area = 0.912, TP Rate = 1, FP Rate = 0, Q (%) = 82.3529, 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