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 Stacking algorithm as default in Weka 3.9.4 with a 10-fold cross-validation using as metaclassifier the Fisher's Linear Discriminant function (FLDA) and as classifiers: Bayes Net, J48 algorithm and FLDA. A number of 4 QuBiLS-MIDAS descriptors are in the individual models:

RA_TrF_AB_nCi_3_M28_MP1_T_LGBA[1.570-1.884]_p_MID
S_Tr_AB_nCi_3_M22(M15)_NS2_T_KA_a-e-v_MID
AC[3]_S_Q_AB_nCi_2_M8_SS4_o_T_LGL[1-2]_s_MID
ES_S_B_AB_nCi_2_M3_SS2_T_LGL[1-2]_v-s_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 = 0.8, ROC Area = 0.895, PRC Area = 0.905, TP Rate = 0.8, FP Rate = 0.203, Q (%) = 80, and Precision 0.8.

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