Description:
Regression model with 7 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 SMOreg algorithm (with Pearson Universal Kernel (PUK)) as default in Weka 3.9.4 with 10-fold cross-validation. The 7 QuBiLS-MIDAS descriptors are namely:

I50_F_AB_nCi_2_M14_SS2_T_KA_p_MID
AC[3]_K_F_AB_nCi_2_M11_MP2_T_LGP[2]_c_MID
K_Q_AB_nCi_2_M5_NS7_T_LGL[2-3]_c_MID
GV[1]_K_TrB_AB_nCi_3_M22(M1)_SS7_A_LG3L[6-7]_LGL[6-7]_p-s_MID
S_Tr_AB_nCi_3_M22(M15)_NS2_T_KA_a-e-v_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

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 = 0.9074, MAE = 0.2803, RMSE = 0.3588, RAE = 44.181 %, and RRSE = 42.8654 %.

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