Abstract

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Workflow

• Automated docking results extraction - six types of docking softwares
• Retrospective control for 4 types of docking scores (min, max, mean, median) - internal validation in one software
• Comparison among six types of molecular docking softwares

Requirements

This module requires the following modules:

• RDkit
• scikit-learn
• Autodock-GPU
• Vina-GPU
• Autodock vina
• smina
• qvina2
• gnina

Installation

Clone this repository to use

Note

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Folder segmentation

Finally the folder structure should look like this:

Mol2DSimi (project root)
|__  README.md
|__  DockValid
|__  |__ crawl_score.py (not published)
|    |__ internal_valid.py
|    |__ validation_compare.py
|    |__ validation_process.py
|__  Image (saved images)
|__  LICENSE
|......

Usage

Contributing

Please visit the Docking-Tubulin repository. Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change. Please make sure to update tests as appropriate.