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@durrantlab

Durrant Lab

The Durrant lab at the University of Pittsburgh develops and applies broadly applicable, innovative techniques for computer-aided drug discovery.

Durrant Lab @ University of Pittsburgh

We develop open-source tools for computer-aided drug discovery (CADD), focusing on molecular docking, dynamics, cheminformatics, and machine learning. Our research helps identify small-molecule ligands, study protein function, and accelerate therapeutic discovery.

Our tools are free to use and built for reproducibility, education, and extensibility. We welcome contributions and scientific collaborations.

Popular repositories Loading

  1. gypsum_dl gypsum_dl Public

    Open-source tool to generate 3D-ready small molecules for virtual screening

    Python 86 21

  2. dimorphite_dl dimorphite_dl Public

    Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range

    Python 81 16

  3. autogrow4 autogrow4 Public

    AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of…

    Python 58 18

  4. deepfrag deepfrag Public

    DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such that the resulting extension is also highly complementary to th…

    Python 30 6

  5. binana binana Public

    BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding. It is useful because accurately characterizing these inter…

    Jupyter Notebook 25 3

  6. molmoda molmoda Public

    MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.

    JavaScript 21 6

Repositories

Showing 10 of 42 repositories
  • lignova Public

    LIGNOVA: An automated pipeline to generate high-quality docked protein–ligand complexes at scale

    durrantlab/lignova's past year of commit activity
    Python 3 Apache-2.0 0 0 0 Updated Sep 4, 2026
  • FapC_VS Public
    durrantlab/FapC_VS's past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Sep 4, 2026
  • reqadence Public

    Async foundation for REST API clients with retries, rate limiting, and response caching.

    durrantlab/reqadence's past year of commit activity
    Python 0 Apache-2.0 0 0 0 Updated Aug 25, 2026
  • molmoda Public

    MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.

    durrantlab/molmoda's past year of commit activity
    JavaScript 21 GPL-2.0 6 5 0 Updated Aug 6, 2026
  • molmoda-docs Public
    durrantlab/molmoda-docs's past year of commit activity
    Python 0 1 0 0 Updated Aug 4, 2026
  • pharmit-pixi Public
    durrantlab/pharmit-pixi's past year of commit activity
    HTML 1 Apache-2.0 0 1 0 Updated Jun 14, 2026
  • POVME Public

    Detect and characterize binding pockets from molecular simulations.

    durrantlab/POVME's past year of commit activity
    Python 19 GPL-3.0 5 0 0 Updated Mar 17, 2026
  • metalflare Public

    metalflare: Investigating metal-sensing green fluorescent proteins

    durrantlab/metalflare's past year of commit activity
    Python 1 MIT 0 0 0 Updated Feb 16, 2026
  • deepfrag2 Public
    durrantlab/deepfrag2's past year of commit activity
    Jupyter Notebook 7 MIT 1 0 0 Updated Dec 16, 2025
  • dimorphite_dl Public

    Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range

    durrantlab/dimorphite_dl's past year of commit activity
    Python 81 Apache-2.0 16 5 0 Updated Dec 13, 2025

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