Difference between revisions of "2021 Denovo tutorial 3 with PDBID 1S19"

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(→‎Focused Denovo Design with PDB 1S19)
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= Focused Denovo Design with PDB 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.
  
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This tutorial assumes that you have already completed the tutorial for the Virtual Screen of 1S19 (found [https://ringo.ams.stonybrook.edu/index.php/2021_DOCK_tutorial_3_with_PDBID_1S19 here]). Some of the output files genrated from that tutorial  will be required for this denovo tutorial of 1S19.
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= I. Focused De Novo Design =
  
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===Fregment Libraries===
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In this section, we will generate new ligand structures using a fragment library. We will then
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===Focused Denovo Growth===
 
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===Focused Denovo Rescore===
 
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= Generic Denovo Design with PDB 1S19 =
 

Revision as of 14:59, 8 March 2021

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.

I. Focused De Novo Design

In this section, we will generate new ligand structures using a fragment library. We will then

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