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 the algorithms: Bayes Net, J48 tree, and implements
John Platt's sequential minimal optimization algorithm for training a support vector classifier (SMO - with Pearson Universal Kernel (PUK)). A number of 5 QuBiLS-MIDAS descriptors are in the classification model,
namely:
S_B_AB_nCi_2_M13_NS4_T_LGL[5-6]_a-s_MID
RA_B_AB_nCi_2_M8_MP7_T_LGP[1]_a-p_MID
I50_B_AB_nCi_2_M14_SS1_n_T_LGP[1]_a-p_MID
ES_S_B_AB_nCi_2_M3_SS2_T_LGL[1-2]_v-s_MID
N3_F_AB_nCi_2_M10_NS1_X_LGP[1]_a_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 = 0.623, ROC Area = 0.891, PRC Area = 0.884, TP Rate = 0.8, FP Rate = 0.183, Q (%) = 80, and Precision
0.822.
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