Description:
Regression model with 3 QuBiLS-MIDAS descriptors the Contact Repellency in Aedes aegypti (Yellow Fever Mosquito). It is predicted the avoidance frequency, that is, an average of mosquito contact repellency over 3h
time period.
The training was performed with the Linear Regression algorithm as classifier in Weka 3.9.4 with 10-fold cross-validation. The 3 QuBiLS-MIDAS descriptors are namely:
GV[1]_K_Tr_AB_nCi_3_M25(M1)_SS2_T_LGA[4.0-5.0]_m-psa-c_MID
P2_Tr_AB_nCi_3_M21(M8)_SS7_T_LGA[0.0-1.0]_a-e-v_MID
ES_VC_Tr_AB_nCi_3_M26(M15)_SS3_X_LGBA[1.570-1.884]_psa-e-s_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 = 0.8478, MAE = 0.0823, RMSE = 0.1105, RAE = 54.9797 %, and RRSE = 49.6041 %.
Classification Breakpoint:
The breakpoint is 0.90. Values greater than or equal to the breakpoint will elicit a repellent response in Aedes aegypti mosquitoes. 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