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 IBk algorithm (with K-nearest neighbors = 10 and True cross-validation) as classifier in Weka 3.9.4 with 10-fold cross-validation. The 3 QuBiLS-MIDAS descriptors are namely:
AM_B_AB_nCi_2_M3_SS2_n_T_LGL[5-6]_c-s_MID
IB_K_Q_AB_nCi_2_M1_SS2_o_T_LGL[1-2]_r_MID
AC[1]_S_B_AB_nCi_2_M8_NS1_o_T_LGP[2]_v-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 = 0.7206, MAE = 0.0837, RMSE = 0.1465, RAE = 55.896 %, and RRSE = 65.775 %.
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