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

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

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

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  • A program for converting 2D SMILES strings to 3D models.

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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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  • Easily import VMD scenes into Blender.

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  • LipidWrapper is a program for creating large-scale, curved membrane models of arbitrary size and geometry.

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  • Dimorphite-DL is a fast, accurate, accessible, and modular open-source program for enumerating small-molecule ionization states.

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  • POVME2 (POcket Volume MEasurer 2) scans a molecular-dynamics simulation and extracts druggable protein pockets with unique conformations. Virtual screens that leverage these conformations often identify novel active molecules.

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  • PCAViz is an open-source Python/JavaScript toolkit for sharing and visualizing molecular dynamics trajectories via a web browser.

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

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  • BINANA analyzes docked ligand poses to identify molecular interactions that contribute to binding. Accurately characterizing these interactions allows medicinal chemists to assess whether a predicted ligand merits further study.

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  • NNScore is a scoring function for characterizing the potency of receptor-ligand complexes. It is based on neural networks, computational models that simulate the microscopic organization of the brain.

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  • NNScore is a scoring function for characterizing the potency of receptor-ligand complexes. It is based on neural networks, computational models that simulate the microscopic organization of the brain.

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  • 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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  • 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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  • 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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