Docking-Affinity-Plotter

Docking Affinity Plotter: Visualize and analyze binding affinity data from molecular docking experiments. This desktop GUI tool allows researchers to load docking results, generate insightful plots, and create a PDF report highlighting top ligands, statistical analyses, and key visualizations.

📥 Download the Windows executable from SourceForge:
Docking Affinity Plotter on SourceForge

Features

✅ CSV File Loading: Accepts docking results with ligand names, binding affinity, RMSD upper bound (rmsd/ub), and RMSD lower bound (rmsd/lb).

✅ Data Preview: Preview the first few rows of the CSV in the GUI before analysis.

✅ Analysis & Plots: Generates multiple plots:

✅ Binding affinity distribution

✅ Density plot of binding affinity

✅ Box plot of binding affinity

✅ RMSD distribution (ub & lb)

✅ 3D scatter plot: Binding affinity vs RMSD

✅ Scatter plots: Affinity vs RMSD ub/lb

✅ Pairwise relationships among affinity and RMSD values

✅ PDF Report: summary

✅ Top 10 ligands by minimum binding affinity

✅ Top 3 recommended ligands

✅ Statistical analysis

✅ Output Management: Saves timestamped outputs in Downloads and opens the folder directly from the GUI.

✅ Progress Tracking: Real-time progress bar and status messages.

Figure 1: Main interface of Docking Affinity Plotter

Workflow in GUI:

✅ Click Browse CSV and select your docking results file.

✅ Preview the data table.

✅ Click Generate Analysis to produce plots and a PDF report.

✅ Click Open Output Location to view results.

Figure 2: Example of Use

Contributing

Contributions are welcome! You can:

✅ Report bugs

✅ Suggest features

✅ Submit pull requests

License

✅ MIT License. See LICENSE for details.

Citation

If you use Docking Affinity Plotter in your research, please cite it as:

Md. Ismiel Hossen, A. (2026). Docking Affinity Plotter: Visualize and Analyze Binding Affinity Data (v1.0). Zenodo. https://doi.org/10.5281/zenodo.18340175

Contact

Md. Ismiel Hossen Abir
GitHub: https://github.com/IsmielAbir