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

From Rizzo_Lab
Jump to: navigation, search
(Introduction)
(Focused De Novo Design)
Line 18: Line 18:
  
 
=Focused Fragment Design=
 
=Focused Fragment Design=
 
=Focused De Novo Design=
 
==Fragment Libraries==
 
 
==Focused De Novo Growth==
 
 
 
==Rescoring==
 
 
  
 
=Generic Denovo Growth=
 
=Generic Denovo Growth=

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

Generic Denovo Growth

Generating the Generic Fragment Library

Generic Denovo Rescoring