Difference between revisions of "2023 Denovo tutorial 1 with PDBID 4S0V"

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(Created page with " =Introduction= ==How to Generate the Fragment Library== ==Software Requirements== ==Directory Structure== =Focused De Novo Design= ==Fragment Libraries== ==Focused De N...")
 
(Introduction)
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=Introduction=
 
=Introduction=
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This next section will walk you through the three options for DeNovo Design:
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* Generic DeNovo Design
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* Focused Fragment Design
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* DeNovo Refinement
  
==How to Generate the Fragment Library==
+
and will be a continuation of the Virtual Screening tutorial.  We will continue this work with #4s0v from the Protein Data Base.
  
==Software Requirements==
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==
 +
For this section
  
 +
==Generic DeNovo Design==
  
==Directory Structure==
+
==Focused Fragment Design==
 +
 
 +
==DeNovo Refinement==
  
 
=Focused De Novo Design=
 
=Focused De Novo Design=

Revision as of 16:36, 2 March 2023

Introduction

This next section will walk you through the three options for DeNovo Design:

  • Generic DeNovo Design
  • Focused Fragment Design
  • DeNovo Refinement

and will be a continuation of the Virtual Screening tutorial. We will continue this work with #4s0v from the Protein Data Base.

== For this section

Generic DeNovo Design

Focused Fragment Design

DeNovo Refinement

Focused De Novo Design

Fragment Libraries

Focused De Novo Growth

Rescoring

Generic Denovo Growth

Generating the Generic Fragment Library

Generic Denovo Rescoring