Description:
Regression model with 7 QuBiLS-MIDAS descriptors used for the prediction of the Drug Potency (log(1/RD50)) in mg/cm2 to trigger repellent reaction of the mosquito Anopheles gambiae.

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: Gaussian Processes and SMOreg (both with Pearson Universal Kernel (PUK)), Linear Regression, IBk (with K-nearest neighbors = 10 and True cross-validation), M5P, and Random Forest. The 7 QuBiLS-MIDAS descriptors are namely:

K_TrC_AB_nCi_3_M25(M1)_SS2_T_KA_h_MID
S_TrC_AB_nCi_3_M22(M3)_SS3_T_KA_h_MID
GV[1]_K_TrB_AB_nCi_3_M22(M8)_SS2_T_LG3L[2-3]_LGL[2-3]_p-s_MID
GV[2]_K_Tr_AB_nCi_3_M25(M8)_NS7_T_LGA[4.0-5.0]_m-a-c_MID
N2_Tr_AB_nCi_3_M21(M11)_MP3_A_KA_a-e-v_MID
VC_TrQB_AB_nCi_3_M20(M8)_NS6_T_KA_r-p_MID
I50_TrC_AB_nCi_3_M19(M3)_NS3_T_LG3P[1]_LGP[1]_h_MID

Training set:
36 compounds extracted from Omolo et al., 2004 10.1016/j.phytochem.2004.08.035

Performance:
For a 10-fold cross-validation, the statistical parameters (performance without applicability domain) are R = 0.866, MAE = 0.2502, RMSE = 0.3793, RAE = 56.4362 %, and RRSE = 63.6647 %.

Classification Breakpoint:
The breakpoint is 3.41 mg/cm2. Values greater than the breakpoint will elicit a repellent response in mosquito Anopheles gambiae. Values lower or equal to the breakpoint represent certain actions occurring, however, these are not enough to activate a repellent reaction.

Reference:
Omolo et al. Repellency of essential oils of some Kenyan plants against Anopheles gambiae. Phytochemistry. 2004, 65(20), 2797-2802. DOI: 10.1016/j.phytochem.2004.08.035