2021 Denovo tutorial 3 with PDBID 1S19

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This tutorial continues where we left off from the virtual screening of 1S19, a structure of the vitamin D nuclear receptor bound to the side chain analogue calcipotriol.

Focused Denovo Design with PDB 1S19

In this section, we will generate new ligand structures using a fragment library. It will require the use of some of the output files from the Virtual Screen tutorial (found here).

Fragment Libraries

Focused Denovo Growth

Focused Denovo Rescore

Generic Denovo Design with PDB 1S19