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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 73 18

  2. 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 52 17

  3. dimorphite_dl dimorphite_dl Public

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

    Python 51 13

  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 29 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 23 2

  6. molmoda molmoda Public

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

    JavaScript 19 6

Repositories

Showing 10 of 37 repositories
  • 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 19 GPL-2.0 6 5 0 Updated Dec 21, 2025
  • deepfrag2 Public
    durrantlab/deepfrag2’s past year of commit activity
    Jupyter Notebook 2 MIT 0 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 51 Apache-2.0 13 3 0 Updated Dec 13, 2025
  • gypsum_dl Public

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

    durrantlab/gypsum_dl’s past year of commit activity
    Python 73 Apache-2.0 18 5 1 Updated Nov 18, 2025
  • 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 pre-enumerated compounds. AutoGrow4 is a useful tool for generating entirely novel drug-like molecules and for optimizing preexisting ligands.

    durrantlab/autogrow4’s past year of commit activity
    Python 52 Apache-2.0 17 8 1 Updated Oct 7, 2025
  • censible Public
    durrantlab/censible’s past year of commit activity
    Jupyter Notebook 9 GPL-3.0 1 0 0 Updated Jul 3, 2025
  • wisp Public

    WISP is a trajectory analysis tool that calculates and visualizes allosteric pathways.

    durrantlab/wisp’s past year of commit activity
    Python 7 AFL-3.0 1 2 0 Updated Jul 3, 2025
  • POVME Public

    Detect and characterize binding pockets from molecular simulations.

    durrantlab/POVME’s past year of commit activity
    Python 13 GPL-3.0 3 2 0 Updated Jul 3, 2025
  • 3Dmol.js Public Forked from 3dmol/3Dmol.js

    WebGL accelerated JavaScript molecular graphics library

    durrantlab/3Dmol.js’s past year of commit activity
    Jupyter Notebook 0 217 0 0 Updated Jul 2, 2025
  • webina Public archive

    Webina is a JavaScript/WebAssembly library that runs AutoDock Vina entirely in a web browser. The docking calculations take place on the user's own computer rather than a remote server. To encourage use, we have incorporated the Webina library into our own Webina web application.

    durrantlab/webina’s past year of commit activity
    TypeScript 6 Apache-2.0 2 0 0 Updated Jun 30, 2025

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