Repositories list

• metalloenzymes

  Public
  Jupyter Notebook

  •0•2•5•0•Updated Nov 11, 2024Nov 11, 2024

• BALM

  Public
  Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models

  Jupyter Notebook

  •

  Other

  •1•13•0•0•Updated Nov 2, 2024Nov 2, 2024

• EZDock

  Public
  Docking pipeline using AutoDock Vina and OpenEye Toolkits

  Python

  •0•0•1•0•Updated Oct 24, 2024Oct 24, 2024

• meyresearch.github.io

  Public
  SCSS

  •6•0•0•0•Updated Sep 28, 2024Sep 28, 2024

• DL_protein_ligand_affinity

  Public
  From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction

  Jupyter Notebook

  •

  MIT License

  •1•16•0•0•Updated Sep 25, 2024Sep 25, 2024

• alchemistry_with_betalactamases

  Public
  Shell

  •0•0•0•0•Updated Sep 21, 2024Sep 21, 2024

• kinase_analysis

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Aug 7, 2024Aug 7, 2024

• SILVR

  Public
  Jupyter Notebook

  •6•33•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•9•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•0•0•0•Updated Nov 30, 2022Nov 30, 2022

• afe_with_af2

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Nov 8, 2022Nov 8, 2022

• ML_for_chemistry

  Public archive
  Jupyter Notebook

  •

  Other

  •0•0•0•0•Updated Oct 24, 2022Oct 24, 2022

• online_vampnets

  Public
  Online learning version of VAMPnets

  Jupyter Notebook

  •

  MIT License

  •3•2•0•0•Updated Sep 28, 2022Sep 28, 2022

• torsion_explorer

  Public
  Python

  •1•0•0•0•Updated Sep 15, 2022Sep 15, 2022

• mentimeter_example

  Public
  Jupyter Notebook

  •0•1•0•0•Updated Aug 5, 2022Aug 5, 2022

• ANI-Peptides

  Public
  Python

  •

  Apache License 2.0

  •0•1•0•0•Updated Apr 21, 2022Apr 21, 2022

• moonshot_fep

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Apr 6, 2022Apr 6, 2022

• plotting_playground

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Mar 30, 2022Mar 30, 2022

• msm_best_practices

  Public
  MSM Best Practices journal article

  TeX

  •

  MIT License

  •0•2•0•0•Updated Mar 24, 2022Mar 24, 2022

• DL_Binding_Affinity

  Public
  This repository contains the code and data for estimating protein-ligand binding affinity scores using Deep Learning techniques.

  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Mar 11, 2022Mar 11, 2022