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The Glide docking score determined the best docked structure from the output.
Docking Score.
Fig. 6 Docking score behavior of ACE bioactives.
Bovine peptide (C-32) (docking score of 14146 kJ/mol) and torpedo peptide (T-32) (docking score of 13704 kJ/mol) were found to interact strongly with RABVG.
Fig. 2 Docking score histogram for 200 K ligands shows an example docking score histogram for a sample of 200 K ligands in log scale.
Further compounds were synthesised based on the docking score and ADMET profile.
Compound 7t showed the highest docking score and H-bond interaction with Arg140 and Gly19.
Finally, H6 showed high binding affinity with P-gp with a high docking score.
Several compounds showed significant high simulation docking score and fit values.
Selected compounds gained best docking score and obey Lipinski's rule of five.
The four drug candidates with high docking score were examined for their activity and pharmacokinetic behaviour.
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