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

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(Focused De Novo Design)
(Generic Denovo Growth)
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=Focused Fragment Design=
 
=Focused Fragment Design=
 
=Generic Denovo Growth=
 
==Generating the Generic Fragment Library==
 
 
==Generic Denovo Rescoring==
 

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