Description:
Classification model developed to predict the spike amplitude of the extracellularly record of ORN response potentials of the antennal trichoid sensilla to Cx. quinquefasciatus in two classes: POSITIVE or NEGATIVE. The breakpoint for sensillum SBT-I-A is 13.2 spikes/s. Values greater than or equal to the breakpoint will elicit a response in this specific sensillum and are represented as POSITIVE. Lower values represent certain actions occurring, however, these are not enough to activate the sensillum response, these are classified as NEGATIVE.

The training was performed with Vote algorithm as default in Weka 3.9.4 with a 10-fold cross-validation using a combination of the average (agglomeration rule) of John Platt's sequential minimal optimization algorithm for training a support vector classifier (SMO - with Pearson Universal Kernel (PUK), Naïve Bayes and Quadratic Discriminat Analysis (QDA) algorithms. A number of 6 QuBiLS-MIDAS descriptors are in the classification model, namely:

K_TrF_AB_nCi_3_M26(M3)_NS1_T_KA_p_MID
RA_TrF_AB_nCi_3_M28_MP1_T_LGBA[1.570-1.884]_p_MID
I50_TrB_AB_nCi_3_M22(M16)_MP1_T_KA_r-p_MID
K_Tr_AB_nCi_3_M22(M1)_SS5_T_LG3P[1]_LGP[1]_a-e-v_MID
N2_Tr_AB_nCi_3_M22(M11)_MP6_T_KA_a-e-v_MID
MX_TrC_AB_nCi_3_M26(M11)_SS5_T_LGBA[0.314-0.628]_h_MID

Training set:
50 compounds extracted from the Liu, et al., 2013 original experimental research constitute the training set 10.1016/j.jinsphys.2013.08.016. The 3D geometry for the structures were generated with RDKit-MMFF94.

Performance:
For a 10-fold cross-validation, the statistical parameters (Performance without applicability domain) are MCC = 0.637, ROC Area = 0.866, PRC Area = 0.87, TP Rate = 0.82, FP Rate = 0.186, Q (%) = 82, and Precision 0.82.

Reference:
Liu et al. Olfactory responses of the antennal trichoid sensilla to chemical repellents in the mosquito, Culex quinquefasciatus. 2013, 59(11), 1169-1177. DOI: 10.1016/j.jinsphys.2013.08.016