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  • A JavaScript/WebAssembly library that runs Vina in a browser. The calculations take place on the user's own computer. We have incorporated the Webina library into a new web app that helps users setup their docking runs and analyze the results.

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

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  • An easy to use, browser-based GUI for running DeepFrag. The goal is to suggest useful chemical changes to a small-molecule ligand that might improve its binding to a protein receptor (i.e., to aid lead optimization).

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  • Prot2Prot is a deep-learning model trained to imitate a Blender/BlendMol-rendered image given a much simpler representation (“sketch”) of a protein surface.

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  • FpocketWeb is a browser app for identifying pockets on protein surfaces where small-molecule ligands (e.g., drugs) might bind. It runs the fpocket executable entirely in a web browser. The pocket-finding calculations occur on the user’s computer rather than a remote server.

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  • Browser-based, virtual-reality visualization of molecular structures.

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  • jdurrant / autogrow4

    Apache License 2.0

    AutoGrow4 is an open-source program for generating novel drug-like molecules and optimizing preexisting ligands. It uses a genetic algorithm to evolve predicted ligands.

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  • IMPORTANT NOTE: The latest version of AutoGrow (v4) can be found at http://git.durrantlab.com/jdurrant/autogrow4

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  • jdurrant / pyrite

    GNU General Public License v3.0

    A Blender plugin for importing a molecular dynamics trajectory, to take advantage of Blender's advanced rendering features.

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  • jdurrant / scoria

    Apache License 2.0

    Scoria is a Python package for manipulating 3D molecular data.

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  • LigGrep is a program for identifying docked poses that participate in user-specified receptor/ligand interactions. It evaluates each docked pose and outputs the names of the compounds with poses that pass all filters.

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