Difference between revisions of "2021 Denovo tutorial 1 with PDBID 1HW9"
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= I. Focused De Novo Design = | = I. Focused De Novo Design = | ||
| − | In the focused De Novo Design, we will generate the same ligand present in the structure by connecting fragment from scratch. Putting the generated fragments back into the pocket, we could check how our simulation works in terms of the protein we interested in | + | In the focused De Novo Design, we will generate the same ligand present in the structure by connecting fragment from scratch. Putting the generated fragments back into the pocket, we could check how our simulation works in terms of the protein we are interested in |
Revision as of 14:19, 17 March 2021
In this session, we are going to use the predetermined structures from the virtual screen tutorial to do de novo design
I. Focused De Novo Design
In the focused De Novo Design, we will generate the same ligand present in the structure by connecting fragment from scratch. Putting the generated fragments back into the pocket, we could check how our simulation works in terms of the protein we are interested in
