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    58 repositories

    • BRAF

      Public
      Dimensionality reduction of structural features of BRAF kinases
      Python
      •2•0•0•0•Updated Aug 14, 2026Aug 14, 2026

    • meze

      Public
      meze: A Metalloenzyme parameterisation program
      Python
      •
      MIT License
      •0•2•5•0•Updated Aug 13, 2026Aug 13, 2026

    • explainable_AL

      Public
      Explainable Active Learning Framework for Ligand Binding Affinity Prediction
      Python
      •
      MIT License
      •1•3•0•0•Updated Aug 2, 2026Aug 2, 2026

    • meyresearch.github.io

      Public
      SCSS
      •4•0•0•0•Updated Jul 5, 2026Jul 5, 2026

    • kinase_analysis

      Public
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •0•2•0•0•Updated Jun 5, 2026Jun 5, 2026

    • teach-and-learn

      Public
      Jupyter Notebook
      •0•0•0•0•Updated May 12, 2026May 12, 2026

    • BoltzForPolaris

      Public
      Our attempt at running Boltz-1 for the ASAP-Polaris Challenge
      Jupyter Notebook
      •0•0•0•0•Updated Apr 19, 2026Apr 19, 2026

    • polaris_challenge

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Apr 19, 2026Apr 19, 2026

    • BALM

      Public
      Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
      Jupyter Notebook
      •
      MIT License
      •6•40•1•1•Updated Mar 30, 2026Mar 30, 2026

    • Boltz2PotencyPolaris

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Sep 5, 2025Sep 5, 2025

    • mlmd

      Public
      For running Machine-Learned Molecular Dynamics experiments as described in the manuscript: IR spectroscopy: from experimental spectra to high-resolution structu…
      Python
      •1•0•0•0•Updated Jul 1, 2025Jul 1, 2025

    • intro_to_md

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jun 23, 2025Jun 23, 2025

    • metalloenzyme_rbfe

      Public
      Python
      •0•9•8•0•Updated Apr 9, 2025Apr 9, 2025

    • EZDock

      Public
      Docking pipeline using AutoDock Vina and OpenEye Toolkits
      Python
      •2•9•1•0•Updated Oct 24, 2024Oct 24, 2024

    • DL_protein_ligand_affinity

      Public
      From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction
      Jupyter Notebook
      •
      MIT License
      •1•19•0•0•Updated Sep 25, 2024Sep 25, 2024

    • alchemistry_with_betalactamases

      Public
      Shell
      •0•0•0•0•Updated Sep 21, 2024Sep 21, 2024

    • SILVR

      Public
      Jupyter Notebook
      •7•38•0•0•Updated May 22, 2024May 22, 2024

    • alpha_fold_secondary_structure

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Apr 18, 2024Apr 18, 2024

    • msm_data

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Apr 12, 2024Apr 12, 2024

    • Chemistry-5P-project-Crystal-Wong

      Public
      Jupyter Notebook
      •1•1•0•0•Updated Feb 27, 2024Feb 27, 2024

    • ActiveLearning_BindingAffinity

      Public
      Benchmarking active learning protocols for ligand binding affinity prediction
      2•13•0•0•Updated Feb 4, 2024Feb 4, 2024

    • polymelts

      Public
      Rounding off update 2023.
      Jupyter Notebook
      •0•0•0•0•Updated Jan 11, 2024Jan 11, 2024

    • openmm_playground

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Jun 5, 2023Jun 5, 2023

    • tps

      Public
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated May 10, 2023May 10, 2023

    • amino_acid_distance_distributions

      Public
      Jupyter Notebook
      •1•0•1•0•Updated Mar 27, 2023Mar 27, 2023

    • CCMV_aptamer_msm

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jan 30, 2023Jan 30, 2023

    • idp_md

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jan 4, 2023Jan 4, 2023

    • py_estimate

      Public
      Python
      •
      BSD 2-Clause "Simplified" License
      •0•0•0•0•Updated Dec 6, 2022Dec 6, 2022

    • amino_acid_distances_paper

      Public
      TeX
      •0•1•0•0•Updated Nov 30, 2022Nov 30, 2022

    • afe_with_af2

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Nov 8, 2022Nov 8, 2022
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