2021 Denovo tutorial 1 with PDBID 1HW9

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Revision as of 15:19, 17 March 2021 by Stonybrook (talk | contribs) (I. Focused De Novo Design)
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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