- Windows Installer: The Streamlit app is packaged as Windows installer
- Intro Page: Clean intro page orienting users before they begin their docking session
- Built-in tutorials using st.dialog—step-by-step guidance on every page
- Phytochemicals Page: Compound library with advanced filtering, Lipinski’s Rule checking, and multi-select for batch docking. Users can also upload custom compounds (SDF format) and prepare them for docking.
- Protein Preparation Page: Complete protein preparation workflow with 3D visualization—from raw PDB to docking-ready PDBQT in minutes
- Grid Box Calculation Page: Choose manual coordinates, auto-generate from ligand, or select key residues. Live 3D preview shows placement.
- Run Docking Page: AutoDock Vina 1.2.0 integration with full parameter control: exhaustiveness, grid spacing, scoring function (Vina/Vinardo), and real-time monitoring
- Docking Results Page: Publication-ready results: Score tables, comparison charts, interaction diagrams, and exportable data—all in one interface
Built with: AutoDock Vina, RDKit, ProLIF, Meeko, and more.
Powered by: Python & Streamlit
Deployment: PyInstaller + Inno Setup
Full demo video: https://www.linkedin.com/posts/activity-7415019845857214464-DHs_?utm_source=share&utm_medium=member_desktop
Beta release: February, 2026
Developed by Yassine Ouchen