ATOMScience-org/AMPL
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
This helps drug discovery scientists and computational chemists build and share models for predicting how new drug candidates will behave. You provide chemical compound data, and it helps you create predictive models for properties like potency, safety, or how a drug moves through the body. This is for researchers focused on advancing in silico drug discovery.
144 stars.
Use this if you are a drug discovery scientist needing to efficiently curate data, build machine learning models, and predict molecular properties to accelerate your research.
Not ideal if your primary goal is general-purpose machine learning model building outside of the drug discovery domain or if you are not comfortable with Python environments.
Stars
144
Forks
72
Language
Jupyter Notebook
License
MIT
Category
Last pushed
Mar 12, 2026
Commits (30d)
0
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