Description:
Regression model with 6 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 and IBk (with K-nearest neighbors = 10 and True cross-validation) algorithm in Weka 3.9.4 with 10-fold cross-validation. The 8 QuBiLS-MIDAS descriptors are namely:
VC_Q_AB_nCi_2_M14_SS5_T_KA_e_MID
GV[5]_S_Q_AB_nCi_2_M3_NS6_o_C_KA_r_MID
GOWAWA[0.1;2;ES2-OWA;0.9;0;W-OWA;0.0;0.1]_Q_AB_nCi_2_M8_MP2_T_KA_e_MID
K_Q_AB_nCi_2_M2_SS12_n_A_KA_a_MID
I50_F_AB_nCi_2_M14_SS2_T_KA_p_MID
CHOQUET[D;-0.75;AO1;0.2]_F_AB_nCi_2_M10_NS1_T_KA_p_MID
GOWAWA[0.3;2;S-OWA;0.6;0.0;2;W-OWA;0.9;1.0]_B_AB_nCi_2_M16_MP2_T_KA_v-e_MID
VC_F_AB_nCi_2_M15_SS9_C_KA_psa_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 = 0.8696, MAE = 0.315, RMSE = 0.41, RAE = 49.6416 %, and RRSE = 49.9885 %.
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