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    • Capricho

      Public
      A Python package to flexibly aggregate ChEMBL data into ML-ready datasets using configurable quality filters
      Python
      MIT License
      1000Updated Mar 17, 2026Mar 17, 2026
    • Code accompanying the manuscript "Artificial Intelligence for Regulatory Evidence: A Systematic Document Analysis of European Medicines Agency Regulatory Advice…
      Jupyter Notebook
      MIT License
      0000Updated Feb 26, 2026Feb 26, 2026
    • combinaut

      Public
      Jupyter Notebook
      0100Updated Feb 20, 2026Feb 20, 2026
    • DrugEx

      Public
      De Novo Drug Design with RNNs and Transformers
      Jupyter Notebook
      MIT License
      2918033Updated Feb 19, 2026Feb 19, 2026
    • uqdd

      Public
      Hybrid Uncertainty Quantification for Bioactivity Assessment
      Python
      MIT License
      0300Updated Jan 22, 2026Jan 22, 2026
    • PyTEA-O

      Public
      Python
      MIT License
      0100Updated Dec 8, 2025Dec 8, 2025
    • Jupyter Notebook
      2200Updated Nov 14, 2025Nov 14, 2025
    • TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
      Jupyter Notebook
      Creative Commons Attribution 4.0 International
      224000Updated Nov 5, 2025Nov 5, 2025
    • QSPRpred

      Public
      A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
      Jupyter Notebook
      MIT License
      178722Updated Oct 23, 2025Oct 23, 2025
    • Jupyter Notebook
      1000Updated Sep 29, 2025Sep 29, 2025
    • acmdd

      Public
      Labs for ACMDD
      Jupyter Notebook
      MIT License
      1000Updated Sep 16, 2025Sep 16, 2025
    • Jupyter Notebook
      Other
      1700Updated Jul 11, 2025Jul 11, 2025
    • AssayCTX

      Public
      Python
      MIT License
      1000Updated May 21, 2025May 21, 2025
    • PCMol

      Public
      Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
      Jupyter Notebook
      MIT License
      87610Updated Mar 27, 2025Mar 27, 2025
    • Jupyter Notebook
      0500Updated Mar 25, 2025Mar 25, 2025
    • mol_weld

      Public
      RDKit implementation to weld molecules with different R-groups
      Python
      1000Updated Oct 29, 2024Oct 29, 2024
    • To enumerate combinations of R-groups for a molecule pair and prune down to logical options for FEP intermediates.
      Jupyter Notebook
      1400Updated Oct 22, 2024Oct 22, 2024
    • qsp-bench

      Public
      Example repository for benchmarking of QSAR models with QSPRpred.
      Jupyter Notebook
      0000Updated Sep 3, 2024Sep 3, 2024
    • Jupyter Notebook
      MIT License
      0100Updated Jul 31, 2024Jul 31, 2024
    • BOO-2024

      Public
      A collection of introductory materials for BOO students of 2024
      1200Updated Jun 10, 2024Jun 10, 2024
    • A tool to create well-balanced data splits for multi-task learning
      Python
      GNU General Public License v3.0
      3200Updated Jun 4, 2024Jun 4, 2024
    • BOO-2023

      Public
      A collection of introductory materials for BOO students of 2023
      1000Updated Nov 13, 2023Nov 13, 2023
    • Jupyter Notebook
      2500Updated Sep 14, 2023Sep 14, 2023
    • A repository to build and deploy GenUI docker images. GenUI is a collection of web services for interactive molecular generation, QSAR modelling and chemical sp…
      Shell
      7000Updated Sep 4, 2023Sep 4, 2023
    • genui-gui

      Public
      GenUI frontend application. It provides a GUI to the GenUI REST API web services.
      JavaScript
      MIT License
      11000Updated Sep 4, 2023Sep 4, 2023
    • genui

      Public
      The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
      Python
      Other
      17000Updated Sep 4, 2023Sep 4, 2023
    • ULLA 2023 QSAR modelling workshop
      Jupyter Notebook
      0100Updated Jul 4, 2023Jul 4, 2023
    • 3ddpd

      Public
      A repository to generate 3D dynamic protein descriptors (3DDPDs) from molecular dynamics (MS) simulations for proteochemometric (PCM) modelling
      Jupyter Notebook
      MIT License
      1100Updated Jun 12, 2023Jun 12, 2023
    • Visualization of chemical space for QSPRPred data sets and models.
      Python
      MIT License
      5000Updated Jun 9, 2023Jun 9, 2023
    • A python package to annotate Class A GPCR or Kinase binding types
      Python
      MIT License
      3000Updated Apr 20, 2023Apr 20, 2023
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