Generalization and Usability of Co-Folded GPCR–Ligand Complexes: A Physics-Guided Assessment

This repository contains the code used to generate the figures for the paper Generalization and Usability of Co-Folded GPCR–Ligand Complexes: A Physics-Guided Assessment.

The raw data required to generate the figures are available from the Zenodo repository. After downloading and decompressing the data, update the DATA_DIR variable in the Jupyter Notebook make_plots_for_manscript_ported.ipynb so that it points to the data folder.

Organization of this directory

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├── Figures
│   ├── boltz1_vs_boltz2_rmsd_panels.svg
│   ├── Boltz2_performance_panels_A_to_F.svg
│   ├── Boltz_performance_panels_A_to_F.svg
│   ├── fep_result.pdf
│   ├── fep_result.png
│   ├── fep_result.svg
│   └── ifdmd_refinement_rmsd.png
├── make_plots_for_manscript_ported.ipynb
├── manuscript_plot_utils.py
└── README.md

1 directory, 10 files