Description:
Regression model with 9 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 Additive Regression meta classifier by using the Gaussian Processes algorithm (with Pearson Universal Kernel (PUK)) in Weka 3.9.4 with 10-fold cross-validation.
The 9 QuBiLS-MIDAS descriptors are namely:
AC[3]_K_F_AB_nCi_2_M11_MP2_T_LGP[2]_c_MID
AC[2]_K_B_AB_nCi_2_M5_NS6_X_LGP[1]_h-s_MID
IB_K_Q_AB_nCi_2_M12_MP0_T_LGL[1-2]_v_MID
AC[3]_S_Q_AB_nCi_2_M12_MP2_T_LGL[1-2]_a_MID
IB_K_B_AB_nCi_2_M3_NS6_n_T_LGP[2]_a-p_MID
IB_S_F_AB_nCi_2_M3_SS4_C_LGL[2-3]_c_MID
IB_S_F_AB_nCi_2_M15_SS1_T_LGP[2]_a_MID
K_Q_AB_nCi_2_M5_NS7_T_LGL[2-3]_c_MID
AC[6]_S_B_AB_nCi_2_M8_NS2_o_T_LGP[2]_m-s_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 = 0.8155, MAE = 0.3701, RMSE = 0.4842, RAE = 58.3298 %, and RRSE = 57.852 %.
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