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Welcome to the VirtualFlow project!

VirtualFlow is a versatile, parallel workflow platform for carrying out virtual screening related tasks on Linux-based computer clusters of any type and size which are managed by a batchsystem (such as SLURM).

Currently, there exist two versions of VirtualFlow, which are tailored to different types of tasks:

• VFLP: VirtualFlow for Ligand Preparation
• VFVS : VirtualFlow for Virtual Screenings

They use the same core technology regarding the workflow management and parallelization, and they can be used individually or in concert with each other. Additional versions are expected to arrive in the future. Pre-built ready-to-dock ligand libraries for VFVS are available for free (in the download section).

The following gives an overview of the various resources related to VirtualFlow:

• Homepage of VirtualFlow
• The documentation of VirtualFlow
• Tutorials for VirtualFlow
• Feature Requests (powered by Canny)
• GitHub Issue Tracker for VFVS
• GitHub Issue Tracker for VFLP
• In-code documentation of the source code files

If you are interested in contributing to VirtualFlow, whether it is to report a bug or to extend VirtualFlow with your own code, please see the file CONTRIBUTING.md and the file CODE_OF_CONDUCT.md.

The project ist distributed under the GNU GPL v3.0. Please see the file LICENSE for more details.

The use of VirtualFlow or the VirtualFlow ligand libraries in any reports or publications should be acknowledged by including a citation to:

• Gorgulla, C., Boeszoermenyi, A., Wang, Z. et al. An open-source drug discovery platform enables ultra-large virtual screens. Nature (2020). https://doi.org/10.1038/s41586-020-2117-z

If you need help or have any questions related to VirtualFlow, please use our forum:

• https://community.virtual-flow.org/