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 Bayes Net algorithm as default in Weka 3.9.4 with 10-fold cross-validation. A number of 6 QuBiLS-MIDAS descriptors are in the classification model. The QuBiLS-MIDAS descriptors
are namely:
AC[3]_K_F_AB_nCi_2_M8_SS7_o_T_LGL[5-6]_c_MID
V_B_AB_nCi_2_M12_SS3_o_T_LGL[1-2]_e-p_MID
IB_K_Q_AB_nCi_2_M10_SS0_T_LGL[2-3]_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
S_Tr_AB_nCi_3_M19(M11)_SS4_T_LGA[0.0-1.0]_a-e-v_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 = 0.942, ROC Area = 1, PRC Area = 1, TP Rate = 0.971, FP Rate = 0.033, Q (%) = 97.0588, and
Precision = 0.972.
Reference:
Gaudin et al. Carboxamides Combining Favorable Olfactory Properties with Insect Repellency. 2008, 5(4), 617-635. DOI: 10.1002/cbdv.200890058