সংরক্ষণ করুন:
| প্রধান লেখক: | |
|---|---|
| বিন্যাস: | Recurso digital |
| ভাষা: | ইংরেজি |
| প্রকাশিত: |
Zenodo
2026
|
| অনলাইন ব্যবহার করুন: | https://doi.org/10.5281/zenodo.18340175 |
| ট্যাগগুলো: |
ট্যাগ যুক্ত করুন
কোনো ট্যাগ নেই, প্রথমজন হিসাবে ট্যাগ করুন!
|
সূচিপত্রের সারণি:
- <p>Docking Affinity Plotter: Visualize and analyze binding affinity data from molecular docking experiments. This desktop GUI tool allows to load docking results, generate insightful plots, and create a PDF report highlighting top ligands, statistical analyses, and key visualizations.</p> <p> </p> <div dir="auto"> <h2>Features</h2> <a href="https://github.com/PQBioAI/Docking-Affinity-Plotter/tree/main#features"></a></div> <p dir="auto">✅ CSV File Loading: Accepts docking results with ligand names, binding affinity, RMSD upper bound (rmsd/ub), and RMSD lower bound (rmsd/lb).</p> <p dir="auto">✅ Data Preview: Preview the first few rows of the CSV in the GUI before analysis.</p> <p dir="auto">✅ Analysis & Plots: Generates multiple plots:</p> <p dir="auto">✅ Binding affinity distribution</p> <p dir="auto">✅ Density plot of binding affinity</p> <p dir="auto">✅ Box plot of binding affinity</p> <p dir="auto">✅ RMSD distribution (ub & lb)</p> <p dir="auto">✅ 3D scatter plot: Binding affinity vs RMSD</p> <p dir="auto">✅ Scatter plots: Affinity vs RMSD ub/lb</p> <p dir="auto">✅ Pairwise relationships among affinity and RMSD values</p> <p dir="auto">✅ PDF Report: summary</p> <p dir="auto">✅ Top 10 ligands by minimum binding affinity</p> <p dir="auto">✅ Top 3 recommended ligands</p> <p dir="auto">✅ Statistical analysis</p> <p dir="auto">✅ Output Management: Saves timestamped outputs in Downloads and opens the folder directly from the GUI.</p> <p dir="auto">✅ Progress Tracking: Real-time progress bar and status messages.</p> <p dir="auto"> </p> <div dir="auto"> <h2>Workflow in GUI:</h2> <a href="https://github.com/PQBioAI/Docking-Affinity-Plotter/tree/main#workflow-in-gui"></a></div> <p dir="auto">✅ Click Browse CSV and select your docking results file.</p> <p dir="auto">✅ Preview the data table.</p> <p dir="auto">✅ Click Generate Analysis to produce plots and a PDF report.</p> <p dir="auto">✅ Click Open Output Location to view results.</p>