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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 54 15

  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 43 15

  3. dimorphite_dl dimorphite_dl Public

    Adds hydrogen atoms to molecular representations as specified by pH

    Python 29 10

  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 25 5

  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 17 1

  6. subpex subpex Public

    SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemble path sampling and molecular dynamics simulations to accel…

    Python 16 1

Repositories

Showing 10 of 34 repositories
  • dimorphite_dl Public

    Adds hydrogen atoms to molecular representations as specified by pH

    durrantlab/dimorphite_dl’s past year of commit activity
    Python 29 Apache-2.0 10 3 0 Updated May 22, 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 43 Apache-2.0 15 7 1 Updated May 19, 2025
  • .github Public
    durrantlab/.github’s past year of commit activity
    0 0 0 0 Updated May 17, 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 54 Apache-2.0 15 5 1 Updated May 13, 2025
  • POVME Public

    Detect and characterize binding pockets from molecular simulations.

    durrantlab/POVME’s past year of commit activity
    Python 8 GPL-3.0 3 1 0 Updated May 8, 2025
  • pymolecule Public
    durrantlab/pymolecule’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated May 6, 2025
  • 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 13 GPL-2.0 4 5 0 Updated Apr 19, 2025
  • colab-support-files Public

    A place to put files for easy download into Google Colab.

    durrantlab/colab-support-files’s past year of commit activity
    Jupyter Notebook 1 1 0 0 Updated Apr 12, 2025
  • wisp Public

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

    durrantlab/wisp’s past year of commit activity
    Python 4 AFL-3.0 1 2 0 Updated Feb 12, 2025
  • censible Public
    durrantlab/censible’s past year of commit activity
    Jupyter Notebook 9 GPL-3.0 1 0 0 Updated Feb 9, 2025

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