ATOM Modeling PipeLine (AMPL) for Drug Discovery¶
AMPL is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
The ATOM Modeling PipeLine (AMPL) extends the functionality of DeepChem and supports an array of machine learning and molecular featurization tools. AMPL is an end-to-end data-driven modeling pipeline to generate machine learning models that can predict key safety and pharmacokinetic-relevant parameters. AMPL has been benchmarked on a large collection of pharmaceutical datasets covering a wide range of parameters.
Features¶
AMPL enables tasks for modeling and prediction from data ingestion to data analysis and can be broken down into the following stages:
Data ingestion and curation
Featurization
Model training and tuning
Prediction generation
Visualization and analysis
Details of running specific features are within the parameter (options) documentation.
More detailed documentation is in the library documentation.
Built with¶
User guide¶
A step-by-step guide to getting started with MolVS.