autodock-vina-batch
Set of python scripts to prepare and manage batch molecular docking.
Science Score: 44.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
-
○Academic publication links
-
○Academic email domains
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (3.7%) to scientific vocabulary
Repository
Set of python scripts to prepare and manage batch molecular docking.
Basic Info
- Host: GitHub
- Owner: KendraR9
- License: mit
- Language: Python
- Default Branch: main
- Size: 12.7 KB
Statistics
- Stars: 2
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 1
Metadata Files
README.md
Autodock-vina-batch
Here you will find a set of python scripts to help prepare and manage batch molecular docking assays done in Autodock Vina.
Autodock Vina is traditionally used to perform virtual screening from massive ligand libraries. In my case, I needed to do the inverse, which means that I had to prepare hundreds of potential receptors to screen against my intended ligands. The scripts helped me automatize receptor preparation using the routines included in Autodock Tools, config file preparation where I only needed to manually add the grid boxes of each receptor, and running vina.
Owner
- Login: KendraR9
- Kind: user
- Repositories: 1
- Profile: https://github.com/KendraR9
Citation (CITATION.cff)
# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
cff-version: 1.2.0
title: Autodock Vina Batch Script
message: >-
If you use this software, please cite it using the
metadata from this file.
type: software
authors:
- given-names: Kendra
family-names: Ramirez-Acosta
email: g3_rama14@ens.cnyn.unam.mx
affiliation: UNAM
orcid: 'https://orcid.org/0000-0003-2228-2435'
identifiers:
- type: doi
value: 10.5281/zenodo.12702540
repository-code: 'https://github.com/KendraR9/Autodock-vina-batch'
abstract: >-
Here you will find a set of python scripts to help prepare
and manage batch molecular docking assays done in Autodock
Vina.
Autodock Vina is traditionally used to perform virtual
screening from massive ligand libraries. For inverse
molecular docking, one or few ligands are docked to a
library of receptors. The scripts found in this repository
automatize receptor preparation using the routines
included in Autodock Tools. Config file preparation is
automatized but the grid box dimensions and positions need
to be manually added. It is also possible to perform a
batch run in vina with these scripts.
keywords:
- molecular docking
- autodock vina
- batch
license: MIT
version: v1.0.0
date-released: '2024-03-13'