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 John Platt's sequential minimal optimization algorithm for training a support vector classifier (SMO - with Pearson Universal Kernel (PUK)) 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:
I50_F_AB_nCi_2_M16_MP2_T_KA_psa_MID
TS[1]_I50_F_AB_nCi_2_M15_SS11_T_KA_a_MID
GV[3]_S_Q_AB_nCi_2_M13_NS5_o_C_KA_r_MID
VC_Q_AB_nCi_2_M14_NS11_n_T_KA_psa_MID
GOWAWA[0.3;2;S-OWA;0.6;0.0;2;W-OWA;0.9;1.0]_B_AB_nCi_2_M14_MP7_T_KA_v-e_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 = 0.969, PRC Area = 0.957, 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