BioBB workflows for virtual screening

These workflows use BioExcel Building Blocks (BioBB) to integrate different popular biomolecular simulation tools. This software has been developed for the European BioExcel, funded by the European Commission (EU Horizon Europe 101093290).

This repo covers the cavity analysis and virtual-screening workflows. MD/preparation workflows live in biobb_md_workflows.

Tutorial

New here? The tutorial notebook runs a cavity analysis and virtual screening end to end using the workflow commands. Run it on Google Colab (no local install) or on a local Jupyter:

• Colab — click the badge; the first cell builds the environment for you.

• Local — create the env and launch Jupyter, then skip the Colab setup cell:

  conda env create -f notebooks/local_environment.yml
  conda activate biobb_vs_tutorial
  jupyter notebook notebooks/notebook_tutorial.ipynb

Documentation

You can find workflow descriptions, installation, usage, and known limitations in the Documentation.

Licensing

This project is offered under a dual-license model, intended to make the software freely available for academic and non-commercial use while preventing its use for profit.

1. Academic and Non-Commercial Use

For academic, research, and other non-commercial purposes, this software is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0).

Under this license, you are free to:

• Share — copy and redistribute the material in any medium or format.
• Adapt — remix, transform, and build upon the material.

As long as you follow the license terms:

• Attribution — You must give appropriate credit.
• Non-Commercial — You may not use the material for commercial purposes.
• Share-Alike — If you remix, transform, or build upon the material, you must distribute your contributions under the same license as the original.

A full copy of the license is available in the LICENSE file in this repository.

2. Commercial Use

Use of this software for commercial purposes is not permitted under the CC BY-NC-SA 4.0 license.

If you wish to use this software in a commercial product, for-profit service, or any other commercial context, you must obtain a separate commercial license.

Please contact it@nostrumbiodiscovery.com to inquire about purchasing a commercial license.