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@drorlab Dror Lab

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    27 repositories

    • enhanced-sampling-explorer

      Public
      Interactive web tool to explore enhanced sampling methods (metadynamics, REMD, SAMS, weighted ensemble, steered MD, umbrella sampling) on a simple test system
      Python
      •
      MIT License
      •0•0•0•0•Updated Sep 30, 2026Sep 30, 2026

    • conformix

      Public
      Python
      •
      MIT License
      •5•24•0•2•Updated Dec 14, 2025Dec 14, 2025

    • py2Dmol

      Public
      Fork of sokrypton/py2Dmol with customized functionality.
      Jupyter Notebook
      •
      Other
      •13•0•0•0•Updated Nov 29, 2025Nov 29, 2025

    • gvp-pytorch

      Public
      Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
      Python
      •
      Other
      •57•328•8•1•Updated Nov 15, 2025Nov 15, 2025

    • drorlab_PLMs

      Public
      plms for general lab usage
      Python
      •0•0•0•0•Updated Oct 29, 2025Oct 29, 2025

    • revbind

      Public
      Scoring structural models with predicted poses of known ligands
      Python
      •
      Other
      •15•2•0•0•Updated Oct 27, 2025Oct 27, 2025

    • combind

      Public
      Integrated physics-based and ligand-based modeling.
      Python
      •
      Other
      •15•70•3•0•Updated Oct 27, 2025Oct 27, 2025

    • pensa

      Public
      PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
      structural-biologymolecular-dynamicsbiophysics
      structural-biologymolecular-dynamicsbiophysicsbiomolecules
      Python
      •
      MIT License
      •25•153•5•0•Updated Feb 12, 2025Feb 12, 2025

    • dabble

      Public
      Membrane protein builder and parameterizer
      Rich Text Format
      •
      GNU General Public License v2.0
      •8•6•0•0•Updated Jan 30, 2024Jan 30, 2024

    • DIPS

      Public
      Database of Interacting Protein Structures (DIPS)
      Python
      •
      MIT License
      •15•106•7•1•Updated Jan 26, 2024Jan 26, 2024

    • FRAME

      Public
      Fragment-based Molecular Expansion
      Python
      •
      Other
      •5•28•2•0•Updated Jan 11, 2024Jan 11, 2024

    • GLOW_IVES

      Public
      Python
      •
      MIT License
      •0•15•0•0•Updated Dec 4, 2023Dec 4, 2023

    • edn

      Public
      PyTorch implementation of EDN
      Python
      •
      MIT License
      •0•6•0•0•Updated Nov 4, 2023Nov 4, 2023

    • atom3

      Public
      Atomic Data Processing
      Python
      •
      MIT License
      •11•6•0•1•Updated Sep 1, 2023Sep 1, 2023

    • atom3d

      Public
      ATOM3D: tasks on molecules in three dimensions
      Python
      •
      MIT License
      •35•319•22•0•Updated Mar 2, 2023Mar 2, 2023

    • e3nn_edn

      Public
      EDN-specific adaptation of E3NN
      Python
      •
      Other
      •1•0•0•0•Updated Sep 16, 2022Sep 16, 2022

    • gert

      Public
      Jupyter Notebook
      •0•7•1•0•Updated Sep 15, 2022Sep 15, 2022

    • arrestin-ensembles

      Public
      Python
      •0•1•0•0•Updated Feb 7, 2022Feb 7, 2022

    • bgmol

      Public
      Molecular mechanics systems and simulation data
      Python
      •
      MIT License
      •10•0•0•0•Updated Feb 7, 2022Feb 7, 2022

    • GPCR-mining

      Public
      Functions to scrape GPCR data from the web.
      Python
      •
      MIT License
      •2•19•0•0•Updated Nov 18, 2021Nov 18, 2021

    • cormorant

      Public
      Codebase for Cormorant Neural Networks
      Python
      •
      Other
      •11•2•0•0•Updated May 15, 2021May 15, 2021

    • gvp

      Public
      Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure
      Python
      •
      Other
      •43•164•3•0•Updated May 1, 2021May 1, 2021

    • med15

      Public
      Jupyter Notebook
      •0•2•0•0•Updated Nov 12, 2020Nov 12, 2020

    • scripts

      Public
      General purpose scripts for Dror Lab use
      Shell
      •0•0•0•0•Updated Nov 20, 2018Nov 20, 2018

    • adaptive_sampling

      Public
      Implementation contained in "How effectively can adaptive sampling methods capture spontaneous ligand binding"
      Python
      •
      GNU General Public License v2.0
      •2•2•0•0•Updated Sep 7, 2018Sep 7, 2018

    • tf-singularity

      Public
      Tensorflow singularity container
      Shell
      •
      Apache License 2.0
      •6•14•0•0•Updated Feb 21, 2017Feb 21, 2017

    • viparr2charmm

      Public
      Python
      •1•1•0•0•Updated Nov 21, 2015Nov 21, 2015
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