Description:
Regression model with 3 QuBiLS-MIDAS descriptors used for the prediction of the Percentage of Repellency, PR, (%) to trigger Aedes aegypti (Yellow Fever Mosquito) spatial repellency at the time of 180 min.
The training was performed with the Vote meta classifier in Weka 3.9.4 with 10-fold cross-validation, by using the “maximum” combination rule of these base learners: SMOreg (with Pearson Universal Kernel (PUK)),
Random Forest and IBk (with K-nearest neighbors = 10 and True cross-validation). The 3 QuBiLS-MIDAS descriptors are namely:
IB_K_Q_AB_nCi_2_M1_SS2_o_T_LGL[1-2]_r_MID
GV[1]_S_Q_AB_nCi_2_M13_NS1_o_C_KA_r_MID
S_TrQB_AB_nCi_3_M28_SS2_T_KA_m-p_MID
Training set:
14 compounds extracted from 10.1021/jf900964e
Performance:
For a 10-fold cross-validation, the statistical parameters (performance without applicability domain) are R = 0.9513, MAE = 4.4029, RMSE = 6.6129, RAE = 35.7743 %, and RRSE = 44.6106 %.
Classification Breakpoint:
The breakpoint is 90 %. Values greater than or equal to the breakpoint will elicit a repellent response in Blatella germanica and Periplaneta americana cockroaches. Lower values represent certain actions occurring, however, these are not enough to activate a repellent reaction.
Reference:
Paluch, G.; Grodnitzky, J.; Bartholomay, L.; Coats, J. Quantitative Structure-Activity Relationship of Botanical Sesquiterpenes: Spatial and Contact Repellency to the Yellow Fever Mosquito, Aedes Aegypti. J. Agric. Food Chem. 2009, 57 (16), 7618–7625. DOI: 10.1021/jf900964e