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alchemiscale.org

scalable alchemistry with OpenFE
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alchemiscale is a distributed execution system for alchemical networks, and is part of the OpenFreeEnergy (OpenFE) ecosystem. It is suitable for utilizing multiple compute resources, such as HPC clusters, Kubernetes clusters, individual hosts, Folding@Home work servers, etc., to support large campaigns requiring high-throughput.

alchemiscale is fully open source under the permissive MIT license, allowing users to scale it as far as their infrastructure allows.

who uses alchemiscale?
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alchemiscale is used today by several organizations, including but not limited to:

  • Open Force Field Consortium : benchmarking of new molecular mechanics force fields via protein-ligand binding free energy calculations
  • Open Free Energy Consortium : methods development for alchemical network definition and execution, including atom mapping and scoring, network planning, and alchemical protocols
  • ASAP Discovery : fast and accurate binding affinity predictions supporting open science + open data antiviral discovery programs targeting viruses of pandemic potential

From April 2023 through April 2024, these organizations collectively performed over half a million GPU-hours of alchemical free energy calculations, leveraging compute across multiple clusters and orchestrated via a single alchemiscale instance.

who develops alchemiscale?
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alchemiscale began as a joint project between the Open Force Field Consortium (OpenFF), Open Free Energy Consortium (OpenFE), and the Chodera Lab, with coordination and development led by Datryllic. The project was co-developed alongside the core OpenFE data model, with the original objective to harness Folding@Home for performing large-scale campaigns of protein-ligand binding free energy calculations. The project’s scope was expanded to take advantage of a broader range of general-purpose compute, including HPC, Kubernetes clusters, and individual workstations/servers.

alchemiscale advancement is continues via an OpenFE working group led by Datryllic. Development and coordination occurs primarily via GitHub, with the working group meeting every two weeks for discussion and decision-making. Notes from those meetings can be found publicly here.

how to get started?
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Interested in deploying and applying alchemiscale to your research or business problems? Check out our documentation!

  • the Deployment and Operations guides should help you get up and running with a working alchemiscale instance
  • the User Guide offers general details on how to make use of your instance
  • the Tutorials give specific use cases that you can craft to your own needs

If you encounter problems or have questions, drop us a message in our Discussions forum on GitHub. Our community can likely point you in the right direction quickly!

If you’re looking for direct support, such as help deploying to unique infrastructure, live working sessions to troubleshoot issues, or even fully-managed service for your alchemiscale instance(s), Datryllic offers such support as a plug-and-play service.

how to contribute?
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Are you looking for ways to help advance alchemiscale?

  • if you’re a developer, feel free to introduce yourself and your interests, and we can help get you started
  • if you’re a user, you can help us greatly by helping other users with their questions on our Discussions forum

Also check out our Blog for news on happenings within the project, including opportunities to get involved!