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 Vote meta classifier in Weka 3.9.4 with 10-fold cross-validation, by using the “average” combination rule of these base learners: Linear Regression, IBk (with K-nearest neighbors
= 10 and True cross-validation), and Random Forest. The 7 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[6]_K_Tr_AB_nCi_3_M21(M1)_SS7_T_KA_m-psa-a_MID
SIC_Tr_AB_nCi_3_M19(M1)_NS0_A_KA_psa-e-v_MID
K_Tr_AB_nCi_3_M25(M11)_SS7_T_KA_a-e-v_MID
S_Tr_AB_nCi_3_M22(M15)_NS2_T_KA_a-e-v_MID
S_TrC_AB_nCi_3_M25(M3)_NS4_T_KA_h_MID
GV[4]_K_Tr_AB_nCi_3_M22(M15)_NS1_T_LGA[4.0-5.0]_m-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 = 0.8212, MAE = 0.3519, RMSE = 0.4806, RAE = 55.4651 %, and RRSE = 57.4234 %.
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