Published May 23, 2022 | Version 1.0.0
Dataset Open

Data for FEgrow: An Open-Source Molecular Builder and Free Energy Preparation Workflow

Authors/Creators

  • 1. Newcastle University

Description

Data illustrating the use of de novo design in building and scoring protein-ligand complexes.

This is relationship to the FEgrow publication with the intiial preprint here: 
https://chemrxiv.org/engage/chemrxiv/article-details/6287bb98a42e9c78d34769f6
 

The FEgrow software snapshot used can be found here: https://zenodo.org/record/7105647#.YzFwINLMIUE

Files

Files (156.5 MB)

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md5:284f2299cc938631ed49a3b059b702f1
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Additional details

Funding

UK Research and Innovation
Next generation atomistic modelling for medicinal chemistry and biology MR/T019654/1