Welcome to drugforge’s documentation!

All pandemics are global health threats. Our best defense is a healthy global antiviral discovery community with a robust pipeline of open discovery tools.

The toolkit in this repo is a batteries-included drug discovery pipeline being actively developed in a transparent open-source way, with a focus on computational chemistry and informatics support for medicinal chemistry.

This project is a fork of ASAPDiscovery by the ASAP Discovery Consortium. We thank the original authors for their work and for making it available under MIT license.

This fork is now developed and maintained independently by the Chodera Lab.

Note

drugforge is not designed as a one size fits all solution for drug discovery, rather it is our opinionated tooling designed with our targets in mind. Your mileage will vary if not using an ASAP target. We will be working towards more general solutions in future releases.

Warning

The implementation of drugforge-ML is still in the works and will be available in the next release. If you want to use ML scoring please refer to the original version of this code under asapdiscovery.

The drugforge toolkit is focused around the following core competencies, organised into submodules:

  • drugforge-alchemy: Free energy calculations using OpenFE and Alchemiscale

  • drugforge-cli: Command line tools uniting the whole repo.

  • drugforge-data: Core data models and integrations with services such as postera.ai , Collaborative Drug Discovery Vault`, and Diamond Light Source’s Fragalysis database

  • drugforge-dataviz: Data and structure visualization using 3DMol and PyMOL

  • drugforge-docking: Docking and compound screening with the OpenEye toolkit

  • drugforge-spectrum: Working with sequence and fitness information and conducting protein structure inference

  • drugforge-ml: Structure and graph based ML models for predicting compound activity and other endpoints

  • drugforge-modelling: Structure prep and standardisation

  • drugforge-simulation: MD simulations and analysis using OpenMM

  • drugforge-workflows: Workflows that combine components to enable end to end project support

The drugforge toolkit is currently focused on ASAP’s targets, which are enumerated on the ASAP website.

See future for more information on our roadmap and future plans for the toolkit.

Disclaimer

drugforge is pre-alpha and is under very active development, we make no guarantees around correctness and the API is liable to change rapidly at any time.