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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.

Popular repositories

  1. gypsum_dl gypsum_dl Public

    Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tauto…

    Python 26 7

  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 18 7

  3. dimorphite_dl dimorphite_dl Public

    Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, accessible, and modular open-source program for enumerating sma…

    Python 10 6

  4. pyrite pyrite Public

    Pyrite is a Blender plugin that imports the atomic motions captured by molecular dynamics simulations. Using Pyrite, these motions can be rendered using Blender's state-of-the-art computer-graphics…

    Python 8 1

  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 8

  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 8 1

Repositories

Showing 10 of 32 repositories
  • molmoda Public

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

    JavaScript 0 GPL-2.0 0 2 0 Updated Apr 17, 2024
  • Makefile 0 0 0 0 Updated Apr 13, 2024
  • 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 accelerate binding-pocket sampling.

    Python 8 MIT 1 0 0 Updated Mar 30, 2024
  • gypsum_dl Public

    Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.

    Python 26 Apache-2.0 7 2 1 Updated Mar 29, 2024
  • colab-support-files Public

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

    Jupyter Notebook 0 1 0 0 Updated Mar 28, 2024
  • censible Public
    Jupyter Notebook 0 GPL-3.0 1 1 0 Updated Mar 28, 2024
  • wisp Public

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

    Python 2 AFL-3.0 0 0 0 Updated Mar 27, 2024
  • EnOpt Public

    Ensemble Optimizer (EnOpt) is a fast, accessible tool that streamlines ensemble-docking and consensus-score analysis.

    Python 0 MIT 0 0 0 Updated Mar 21, 2024
  • dimorphite_dl Public

    Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, accessible, and modular open-source program for enumerating small-molecule ionization states.

    Python 10 Apache-2.0 6 1 1 Updated Mar 15, 2024
  • Jupyter Notebook 0 GPL-3.0 1 0 0 Updated Jan 12, 2024

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