๐ก Upload Tips:
- Protein File: Single PDB file containing your receptor structure
- Ligand Files: Multiple SDF files accepted (no limit)
- File Size: Individual files should be under 50MB
- Format: Ensure SDF files contain proper 3D coordinates
- Naming: Use descriptive names for easier result analysis
๐ A-HIOT 2.0 Pipeline Steps:
- Protein Preparation: Receptor preprocessing and optimization
- Grid Generation: Binding site detection and box configuration
- Ligand Preparation: 3D conversion and energy minimization
- Molecular Docking: AutoDock Vina execution for all ligands
- Pose Filtering: Energy-based selection of best poses
- Complex Generation: Protein-ligand complex creation
- Interaction Analysis: PLIP-based interaction profiling
- Fingerprint Generation: PaDEL descriptor calculation
- ML Prediction: H2O AI model activity prediction
- Results Analysis: Hit identification and reporting