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

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(Introduction)
(Introduction)
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==DeNovo Refinement==
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=DeNovo Refinement=
  
==Generic DeNovo Design==
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=Generic DeNovo Design=
  
==Focused Fragment Design==
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=Focused Fragment Design=
  
 
=Focused De Novo Design=
 
=Focused De Novo Design=

Revision as of 16:45, 2 March 2023

Introduction

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

  1. Generic DeNovo Design
  2. Focused Fragment Design
  3. DeNovo Refinement

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

Setting Up Your Environment

For this section we will need to create some more directories following this structure:


DeNovo Refinement

Generic DeNovo Design

Focused Fragment Design

Focused De Novo Design

Fragment Libraries

Focused De Novo Growth

Rescoring

Generic Denovo Growth

Generating the Generic Fragment Library

Generic Denovo Rescoring