Why TRION Desktop?
Fast Execution
Docker-based GNINA engine built-in, ready for docking upon installation
Easy Usability
Intuitive Electron GUI for easy use by anyone
Research-Friendly
PDB loading, Autobox automation, ligand selection support
Multi-Platform
Cross-platform supporting both macOS and Windows
Core Features
Protein-Ligand Docking
GNINA-based with CNN scoring included
- AI-based scoring
- Accurate binding prediction
- Fast computation speed
Alignment (Constrained Docking)
Pose-constrained docking of new compounds based on reference ligand
- Reference structure-based
- Constraint setting
- Precise pose prediction
2D Generation (Compound Library)
RDKit/Reinvent-based substituent structure exploration while maintaining existing skeleton
- Skeleton-based generation
- Diversity assurance
- Optimized library
Visualization
Mol*-based 3D viewer for preprocessing & result confirmation
- 3D structure visualization
- Interaction analysis
- Result interpretation support
Auto Update
Automatic reflection of latest version
- Automatic version check
- One-click update
- Latest features provided
Security & Stability
Data security guaranteed through local execution
- Local processing
- Data protection
- Stable execution
Powerful Technology Stack
GNINA
AI-based docking engine
Docker
Container-based execution
Electron
Cross-platform GUI
Mol*
3D molecular visualization
RDKit
Cheminformatics library
Reinvent
Molecular generation AI
CNN
Deep learning scoring
PDB
Protein structure data