2023 Denovo tutorial 1 with PDBID 4S0V

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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