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    • Jupyter Notebook
      0350Updated Nov 11, 2024Nov 11, 2024
    • BALM

      Public
      Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
      Jupyter Notebook
      Other
      11700Updated Nov 2, 2024Nov 2, 2024
    • EZDock

      Public
      Docking pipeline using AutoDock Vina and OpenEye Toolkits
      Python
      0010Updated Oct 24, 2024Oct 24, 2024
    • SCSS
      6000Updated Sep 28, 2024Sep 28, 2024
    • From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction
      Jupyter Notebook
      MIT License
      11600Updated Sep 25, 2024Sep 25, 2024
    • Shell
      0000Updated Sep 21, 2024Sep 21, 2024
    • Jupyter Notebook
      0000Updated Aug 7, 2024Aug 7, 2024
    • SILVR

      Public
      Jupyter Notebook
      63300Updated May 22, 2024May 22, 2024
    • Jupyter Notebook
      MIT License
      0000Updated Apr 18, 2024Apr 18, 2024
    • msm_data

      Public
      Jupyter Notebook
      0000Updated Apr 12, 2024Apr 12, 2024
    • Jupyter Notebook
      1100Updated Feb 27, 2024Feb 27, 2024
    • Benchmarking active learning protocols for ligand binding affinity prediction
      21000Updated Feb 4, 2024Feb 4, 2024
    • polymelts

      Public
      Rounding off update 2023.
      Jupyter Notebook
      0000Updated Jan 11, 2024Jan 11, 2024
    • Jupyter Notebook
      1000Updated Jun 5, 2023Jun 5, 2023
    • tps

      Public
      Jupyter Notebook
      GNU General Public License v3.0
      0000Updated May 10, 2023May 10, 2023
    • Jupyter Notebook
      1010Updated Mar 27, 2023Mar 27, 2023
    • Jupyter Notebook
      0000Updated Jan 30, 2023Jan 30, 2023
    • idp_md

      Public
      Jupyter Notebook
      0000Updated Jan 4, 2023Jan 4, 2023
    • Python
      BSD 2-Clause "Simplified" License
      0000Updated Dec 6, 2022Dec 6, 2022
    • TeX
      0000Updated Nov 30, 2022Nov 30, 2022
    • Jupyter Notebook
      0000Updated Nov 8, 2022Nov 8, 2022
    • ML_for_chemistry

      Public archive
      Jupyter Notebook
      Other
      0000Updated Oct 24, 2022Oct 24, 2022
    • Online learning version of VAMPnets
      Jupyter Notebook
      MIT License
      3200Updated Sep 28, 2022Sep 28, 2022
    • Python
      1000Updated Sep 15, 2022Sep 15, 2022
    • Jupyter Notebook
      0100Updated Aug 5, 2022Aug 5, 2022
    • Python
      Apache License 2.0
      0100Updated Apr 21, 2022Apr 21, 2022
    • Jupyter Notebook
      0000Updated Apr 6, 2022Apr 6, 2022
    • Jupyter Notebook
      0000Updated Mar 30, 2022Mar 30, 2022
    • MSM Best Practices journal article
      TeX
      MIT License
      0200Updated Mar 24, 2022Mar 24, 2022
    • This repository contains the code and data for estimating protein-ligand binding affinity scores using Deep Learning techniques.
      Jupyter Notebook
      MIT License
      0000Updated Mar 11, 2022Mar 11, 2022