Description:
Regression model with 5 QuBiLS-MIDAS 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: IBk (with K-nearest neighbors = 10 and True cross-validation), SMOreg and Gaussian Processes (both with Pearson Universal Kernel (PUK)). The 5 QuBiLS-MIDAS descriptors are namely:
AC[5]_S_Q_AB_nCi_2_M16_MP5_T_LGL[1-2]_c_MID
RA_B_AB_nCi_2_M3_NS0_T_LGP[1]_a-h_MID
ES_S_F_AB_nCi_2_M3_SS5_C_LGL[2-3]_c_MID
IB_S_Q_AB_nCi_2_M1_SS1_o_T_LGL[1-2]_m_MID
S_B_AB_nCi_2_M8_SS7_T_LGL[2-3]_m-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 = 0.8675, MAE = 0.2415, RMSE = 0.3306, RAE = 54.4775 %, and RRSE = 55.4783 %.
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