Repositories list

• drugforge

  Public
  Toolkit for open antiviral drug discovery by the Choderalab (formerly ASAP)

  Python

  •

  MIT License

  •0•2•36•8•Updated Aug 21, 2025Aug 21, 2025

• sars-cov-2-retro-paper-asap

  Public
  Python

  •

  MIT License

  •0•0•0•0•Updated Aug 21, 2025Aug 21, 2025

• mtenn

  Public
  Modular Training and Evaluation of Neural Networks

  Python

  •

  MIT License

  •2•7•9•2•Updated Aug 20, 2025Aug 20, 2025

• missense-kinase-toolkit

  Public
  A package to facilitate structure- and sequence-based ML for clinically relevant missense human kinase property prediction

  Python

  •

  MIT License

  •0•3•0•1•Updated Aug 20, 2025Aug 20, 2025

• harbor

  Public
  A home for docking evaluation and assessment

  Python

  •

  MIT License

  •0•2•1•2•Updated Aug 18, 2025Aug 18, 2025

• pale

  Public
  The PALE: The Protein Alchemical Landscape Explorer

  Jupyter Notebook

  •

  MIT License

  •1•2•2•1•Updated Aug 14, 2025Aug 14, 2025

• asapdiscovery-sars-retrospective

  Public
  Repository to store the code used for a paper exploring methods for SARS-2 Mpro Docking.

  Jupyter Notebook

  •

  Creative Commons Zero v1.0 Universal

  •0•0•1•1•Updated Aug 12, 2025Aug 12, 2025

• openmmtools

  Public
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

  molecular-dynamicsmcmcmarkov-chain-monte-carlo+ 7alchemical-free-energy-calculationsreplica-exchangeintegratorspythonopenmmmolecular-simulationsfree-energy-calculations

  Python

  •

  MIT License

  •86•286•226•24•Updated Aug 8, 2025Aug 8, 2025

• pymbar

  Public
  Python implementation of the multistate Bennett acceptance ratio (MBAR)

  researchpymbarequilibrium+ 9molecular-dynamics-simulationssingle-molecule-pullingmultistate-bennett-acceptance-ratiobennett-acceptance-ratioextended-bridge-samplingpythonfree-energies+ 2

  Python

  •

  MIT License

  •94•265•122•10•Updated Aug 7, 2025Aug 7, 2025

• broad-spectrum-asap-paper

  Public
  Scripts and input files for structure-based prediction of affinity across the coronavirus family.

  Jupyter Notebook

  •

  Creative Commons Zero v1.0 Universal

  •0•0•0•0•Updated Aug 2, 2025Aug 2, 2025

• modelforge

  Public
  Infrastructure to implement and train NNPs

  Python

  •

  MIT License

  •5•18•15•5•Updated Jul 25, 2025Jul 25, 2025

• ffsettings

  Public
  Python

  •

  MIT License

  •0•0•0•1•Updated Jul 7, 2025Jul 7, 2025

• fluorescence-assay

  Public
  Python

  •

  MIT License

  •0•0•0•5•Updated Jul 7, 2025Jul 7, 2025

• fragment-fold

  Public
  The goal of this repository is to house the scripts and data for taking a fragment screen from the Diamond Light Source and generating a modeled fragment screen for a set of related proteins

  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Jun 23, 2025Jun 23, 2025

• espaloma

  Public
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

  graph-learningforcefield-parameterization

  Python

  •

  MIT License

  •27•242•50•8•Updated Jun 18, 2025Jun 18, 2025

• knowledge-base

  Public
  A repository for Chodera Lab members to get up to speed on the foundational knowledge necessary for getting the most out of the lab!

  TeX

  •

  MIT License

  •0•0•0•0•Updated Apr 21, 2025Apr 21, 2025

• choderalab.github.io

  Public
  Website for https://www.choderalab.org/

  0•0•0•0•Updated Apr 18, 2025Apr 18, 2025

• machine_learned_potential_experiments

  Public
  Perform experiments with modelforge

  Shell

  •

  MIT License

  •0•1•0•0•Updated Feb 5, 2025Feb 5, 2025

• status

  Public
  0•3•2•1•Updated Jan 31, 2025Jan 31, 2025

• perses

  Public
  Experiments with expanded ensembles to explore chemical space

  molecular-dynamicsopenmmmolecular-design+ 5free-energy-perturbationrelative-free-energypythonsimulationexpanded-ensembles

  Python

  •

  MIT License

  •51•192•223•7•Updated Jan 30, 2025Jan 30, 2025

• kinfold

  Public
  Modified AlphaFold 2 with a focus on templating for multi-state kinase predictions.

  Python

  •

  Apache License 2.0

  •2.5k•0•0•0•Updated Jan 29, 2025Jan 29, 2025

• timemachine_hydration_paper

  Public
  Differentiate all the things!

  Python

  •

  Other

  •19•1•0•2•Updated Jan 12, 2025Jan 12, 2025

• papers-and-grants

  Public
  YAML database of papers and grants from the Chodera lab

  Python

  •

  Creative Commons Zero v1.0 Universal

  •0•2•0•2•Updated Jan 11, 2025Jan 11, 2025

• avoidome-analysis

  Public
  A repository for downloading and analyzing the available Avoidome structures

  Jupyter Notebook

  •

  MIT License

  •1•5•1•0•Updated Nov 22, 2024Nov 22, 2024

• fah-db

  Public
  This repo is meant to be a lightweight way to manage the input files for F@h.

  Python

  •

  MIT License

  •0•0•0•0•Updated Oct 7, 2024Oct 7, 2024

• drug-gym

  Public
  Reinforcement learning environments for drug discovery

  reinforcement-learningdrug-discovery

  Jupyter Notebook

  •

  MIT License

  •2•18•0•1•Updated Aug 23, 2024Aug 23, 2024

• evo-plr

  Public
  0•0•0•0•Updated Aug 16, 2024Aug 16, 2024

• espaloma-charge

  Public
  Standalone charge assignment from Espaloma framework.

  Python

  •

  MIT License

  •4•40•16•2•Updated Jul 12, 2024Jul 12, 2024

• folding_at_home_scripts

  Public
  This repository contains my scripts and notebooks to handle folding@home data

  Jupyter Notebook

  •

  MIT License

  •2•0•1•0•Updated May 22, 2024May 22, 2024

• refit-espaloma

  Public
  Refit espaloma with energies and forces

  Python

  •3•10•2•0•Updated May 16, 2024May 16, 2024