Description:
Regression model with 5 QuBiLS-MIDAS descriptors used for the logarithmic values prediction of the minimum effective dose (Log(MED)) in µmol/cm2 to trigger Aedes aegypti repellency.

The training was performed with the IBk algorithm (with K-nearest neighbors = 10 and True cross-validation) in Weka 3.9.4 with 10-fold cross-validation. The 5 QuBiLS-MIDAS descriptors are namely:

GV[2]_K_Tr_AB_nCi_3_M25(M13)_NS2_T_LGA[4.0-5.0]_m-a-c_MID
AC[2]_K_TrC_AB_nCi_3_M21(M1)_SS7_C_KA_c_MID
AC[5]_K_Tr_AB_nCi_3_M20(M15)_SS4_T_KA_psa-a-c_MID
K_TrC_AB_nCi_3_M25(M14)_SS3_T_KA_h_MID
S_TrC_AB_nCi_3_M25(M3)_NS4_T_KA_h_MID

Training set:
71 compounds extracted from 10.1371/journal.pone.0064547

Test set:
8 carboxamides proposed by Oliferenko et al. (10.1371/journal.pone.0064547) were used for external validation.

Performance:
For a 10-fold cross-validation, the statistical parameters (performance without applicability domain) are R = 0.8328, MAE = 0.3485, RMSE = 0.4623, RAE = 54.9246 %, and RRSE = 55.2389 %.

Classification Breakpoint:
The breakpoint is -0.82 µmol/cm2. Values lower than the breakpoint will elicit a repellent response in the Aedes aegypti mosquito. Values greater than or equal to is -0.82 µmol/cm2 represent certain actions occurring, however, these are not enough to activate a repellent reaction in the mosquito.

Reference:
Oliferenko et al. Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay. PLOS ONE. 2013. 8(9): e64547. DOI: 10.1371/journal.pone.0064547