AI-Powered Autonomous Drug Discovery Platform
19 integrated modules. 7 specialized AI crews. Smart energy-based docking with AutoDock Vina, GNINA, and RF Score. Draw molecules, optimize with AI, dock, analyze — all in one platform.
Draw and analyze molecules with 2D/3D visualization. 12 FDA-approved drugs pre-loaded for quick analysis.
AI-powered molecular modification, bioisosteric replacement, and ring expansion for lead optimization.
Energy-based routing between AutoDock Vina, GNINA, and RF Score with automatic engine selection.
Descriptor datasets, ML training, Y-Scrambling validation, SHAP analysis, and Williams Plot.
Absorption, Distribution, Metabolism, Excretion, and Toxicity analysis with single + batch modes.
Multi-agent orchestration with 7 specialized worker crews. LangGraph-style intent classification.
| # | Module | Function | Backend |
|---|---|---|---|
| 1 | ChemDraw | 2D/3D molecule editor, Ketcher integration | React + Ketcher |
| 2 | AI Optimization | Molecular modification, bioisosteric replacement | AI-driven |
| 3 | Drug Analysis | Lipinski Ro5, MW/LogP/HBD/HBA/TPSA | RDKit |
| 4 | Molecular Docking | AutoDock Vina 1.2 + GNINA + RF Score | Smart routing |
| 5 | Batch Docking | Multi-ligand parallel screening, max 100 | Async queue |
| 6 | Pharmacophore | 3D feature generation, compound screening | RDKit + rdkit-pharmacophore |
| 7 | QSAR Modeling | ML training, Y-Scrambling, SHAP, Williams Plot | scikit-learn |
| 8 | ADMET Prediction | Single + batch mode ADMET analysis | RDKit + pkCSM |
| 9 | Molecular Dynamics | OpenMM engine, GPU, NVT/NPT/Production | OpenMM + CUDA |
| 10 | 3D Viewer | NGL Viewer, trajectory, surface rendering | NGL Viewer |
| 11 | Interaction Analysis | 2D/3D diagrams, H-bond/pi-stacking | RDKit + ProBiS |
| 12 | RMSD Analysis | Calculation, visualization, statistics | MDAnalysis |
| 13 | Ligand Designer | Interactive modification, PubChem search | RDKit + PubChem |
| 14 | Security Monitor | Container/dependency scanning | Trivy + Safety |
| 15 | System Health | CPU/Memory/Disk/GPU monitoring | psutil + nvidia-smi |
| 16 | AI Assistant | Multi-provider LLM support | 10+ providers |
| 17 | Classroom Mode | Instructor management, assignments | Custom |
| 18 | Job Queue | Persistent storage, real-time status | SQLite + WebSocket |
| 19 | Nanobot Commander | 7 crews, 12 intent categories | LangGraph-style |
AutoDock Vina, GNINA, RF Score execution and result parsing
Descriptor calculation, model training, validation with Y-Scrambling
Molecular dynamics simulations with OpenMM and GPU acceleration
ADMET property prediction and comprehensive drug-likeness analysis
3D feature generation and compound screening for binding sites
System monitoring and diagnostics for optimal performance
Container and dependency security scanning with Trivy and Safety
Start using BioDockify Studio AI in under 2 minutes with Docker.