BioBB VS Workflows

Ready-to-use command-line pipelines for structure-based virtual screening, built on top of BioExcel Building Blocks (BioBB). Developed for the European BioExcel project, funded by the European Commission (EU Horizon Europe 101093290).

This repository covers cavity detection and high-throughput docking. Related pipelines live in separate repositories: MD and preparation workflows in biobb_md_workflows.

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Workflows

Command

Purpose

cavity_analysis

Cluster an MD trajectory and detect + filter cavities with Fpocket on the representative structures.

virtual_screening

High-throughput virtual screening of a ligand library against a pocket with AutoDock Vina or gnina.

Licensing

Offered under a dual-license model: free for academic and non-commercial use under CC BY-NC-SA 4.0; a separate commercial license is required for for-profit use (contact it@nostrumbiodiscovery.com). See the LICENSE file in the repository.