Run discovery locally. Scale instantly in the cloud.
3D visualization, property calculation, and compliance screening - offline, on your machine, with no dependencies. Connect NovoMCP when you need ADMET predictions, GPU docking, molecular dynamics, and the full discovery engine.
What the desktop makes possible
Native performance, file system access, and offline compliance - integrated with the full NovoMCP discovery engine when you need it.
3D Molecular Viewer
NGL-powered rendering with ball-and-stick, cartoon, surface, and licorice representations. Rotate, zoom, and inspect at the atom level - without browser rendering constraints.
Ghost Molecule
Optimized analogs appear before you ask for them. Three targets pre-computed on every molecule load. Tab to accept, Esc to dismiss - without running a separate optimization step.
ADMET Predictions
31 ML models via NovoMCP cloud. Radar charts, severity cards, and five drug-likeness rule sets - the complete ADMET profile without switching tools.
FAVES Compliance
Regulatory screening that works offline. PAINS detection, Lipinski checks, and controlled substance flags run locally in milliseconds - no cloud connection required. Connect NovoMCP for deep 8-jurisdiction context-aware assessment.
3D Viewer
Ghost Molecule
ADMET
FAVES
AI Chat
Claude, GPT-5.5, Gemini, or local Ollama models - your choice of provider. Five built-in chemistry tools with multi-turn execution. Collapsible call blocks keep the conversation clean.
Batch Analysis
Select compounds, run ADMET, compliance, and property analysis in parallel. Export enriched CSV reports - without scripting or pipeline setup.
Pipeline Builder
Connect data sources, preview schemas, map fields, select processing, execute. Seven steps from warehouse to enriched results - without writing ETL code.
Research Explorer
Literature, patents, clinical trials, and ChEMBL bioactivity from one interface. Source-badged result cards with DOIs and abstracts - without five separate searches.
AI Chat
Batch
Pipeline
Research
How it works
Download and open
Drag to Applications. No Python, no environment setup - RDKit ships bundled. Running in under a minute.
Point to your molecules
Open a folder of SDF, MOL, PDB, or SMILES files. Structures indexed and fingerprints generated automatically.
Start working
Paste a SMILES string or open a file. Properties, 3D structure, and compliance checks appear instantly - offline. Connect NovoMCP to add ADMET predictions, GPU docking, and the full discovery engine.
Offline and cloud-powered, side by side
Core features - including FAVES compliance screening - work without any account or internet connection. Connect NovoMCP to add the full discovery engine.
| Feature | Free | NovoMCP-Powered |
|---|---|---|
| NGL 3D viewer (ball-and-stick, cartoon, surface, licorice) | ||
| Properties (MW, LogP, TPSA, HBD, HBA, rotatable bonds) | ||
| Druglikeness (Lipinski, Ghose, Veber, Egan, Muegge) | ||
| Molecule linter (PAINS + Lipinski, live) | ||
| FAVES local screening (controlled substances, structural alerts) | ||
| Fingerprint similarity search | ||
| File explorer (SDF, MOL, PDB, SMILES) | ||
| Session persistence | ||
| Batch local properties + CSV export | ||
| AI chat (bring your own keys or offline Ollama) | ||
| ADMET radar + 31 ML models | — | |
| Ghost Molecule suggestions | — | |
| Deep FAVES (8 jurisdictions, context-aware) | — | |
| Research explorer (literature, patents, ChEMBL, trials) | — | |
| Omics target discovery (108K target-disease pairs) | — | |
| Scaffold hopping & lead optimization | — | |
| GPU docking (AutoDock-GPU) | — | |
| Molecular dynamics (GROMACS) | — | |
| Protein structure prediction (OpenFold3) | — | |
| Quantum chemistry (pKa, solubility, BDE) | — | |
| Patient stratification (56 pharmacogenes) | — | |
| Pipeline orchestration (Snowflake, Databricks, BigQuery) | — | |
| Batch ADMET + compliance | — | |
| Credit dashboard | — |
Your compounds. Your machine. Already compliant.
Version 1.0.0 · macOS (Apple Silicon)