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1. Computational-Chemistry Computational-Chemistry Public

   Config files for my GitHub profile.

   Python 1

2. MD-Simulations MD-Simulations Public

   Shell 1

3. tdc-data tdc-data Public

   This script helps you explore, download, and prepare datasets from the Therapeutics Data Commons (TDC) for machine learning tasks.

   Python 1

4. analog-series analog-series Public

   Forked from navejaromero/analog-series

   Scripts for breaking down a collection of molecules into analog series, getting R group tables and performing virtual screening. Off-memory and parallel computing approaches are implemented.

   Jupyter Notebook

5. ddtools ddtools Public

   An interactive sunburst visualization of the drug discovery pipeline from target identification through clinical trials, featuring 100+ curated open-source computational tools.

   JavaScript 2

6. ddtools_dmta ddtools_dmta Public

   Interactive DMTA (Design-Make-Test-Analyze) cycle visualization for small molecule drug discovery, featuring curated open-source computational tools hosted on GitHub.

   HTML 2