Description:
Regression model with 2 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 SMOreg algorithm (with Pearson Universal Kernel (PUK)) as classifier in Weka 3.9.4 with 10-fold cross-validation. The 2 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

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 = 0.9167, MAE = 4.0998, RMSE = 5.5959, RAE = 33.3114 %, and RRSE = 37.7498 %.

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