Homology modeling, docking, and ADMET studies of benzoheterocyclic 4-aminoquinolines analogs as inhibitors of Plasmodium falciparum

Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis

“…The first model that possessed the best internal validation metrics was selected for the purpose of this research. The model expression and their respective internal validation metrics are presented in Table 2 while validation or standard threshold is shown in Table 3 (Supplementary file) [ 38 , 40 , 41 , [54] , [55] , [56] ] and Pearson correlation matrix for QSAR analysis which depicts the descriptors in the choosing model, class, VIF and ME values are represented in table 4 (Supplementary file). All the VIF values are less than 10, by implication, the model is reliable and non-accidental.…”