Ismail Dwi Putra

3 Questions 3 Answers 0 Followers

Questions related from Ismail Dwi Putra

Why the quinone group was automatically converted to hydroquinone when I input the SMILE to ADMETLab2.0?

The SMILE of the compound is [COC1=C(C)C(=O)C2=C(C1=O)C1CN(Cc3ccsc3)C(C#N)C(C2)N1C], and it translated into correct quinone-containing compound in other web/program. But, when I input that SMILE...

21 March 2023 9,679 6 View

Why docking results of two novel ligands can give same binding affinity but different protein-ligand interaction?

I carried out docking using AutoDock Vina for two new ligands at the active site of Bcl-2 protein. The two ligands only differ with one functional group (ligand A possesses OH, ligand B possesses...

04 April 2022 8,449 3 View

Binding pose vs binding affinity

If, after molecular docking, we found that the top result (lowest binding affinity) did not interact with the key residues (but the residues were in the vicinity). Meanwhile the lower results (for...

01 January 1970 4,861 2 View