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 Naïve Bayes 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:

Q3_Q_AB_nCi_2_M12_SS5_T_KA_v_MID
I50_F_AB_nCi_2_M16_MP2_T_KA_psa_MID
RA_Q_AB_nCi_2_M16_SS2_X_KA_a_MID
GOWAWA[0.1;0;AO1-OWA;1.0;2;S-OWA;0.8;0.1]_F_AB_nCi_2_M15_MP2_M_KA_p_MID
Q2_B_AB_nCi_2_M11_SS7_T_KA_v-e_MID
GV[3]_S_Q_AB_nCi_2_M13_NS5_o_C_KA_r_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