Design Dashboard
The Design Dashboard is a compound management workspace for organizing, annotating, and analyzing ligands during a drug design campaign. It combines ADME property prediction, 2D structure visualization, experimental data tracking, and interactive scatter plots.
Overview
| Property | Value |
|---|---|
| Access | Workbench → Design |
| Molecule limit | Up to 500 compounds per deck |
| ADME engine | RDKit (server-side) |
| Structure editor | JSME (2D molecular editor) |
| Visualization | Interactive scatter plots (Canvas) |
Features
Compound Deck
The deck is a table of all ligands in your current design session. Each row shows:
- 2D Structure - Rendered client-side from SMILES
- Ligand ID - Auto-generated or user-assigned
- SMILES - Canonical SMILES string
- Status - Active, Inactive, Flagged, or custom labels
- ADME Properties - Calculated on demand
You can add ligands by:
- Typing or pasting SMILES
- Drawing with the molecular editor (JSME)
- Uploading an SDF file
ADME Properties Panel
Click any ligand to see its full molecular properties panel:
Tier 1 - Deterministic Properties: Molecular Weight, LogP (Crippen), HBD, HBA, TPSA, Rotatable Bonds, Fsp3, Aromatic Rings, Ring Count, Heavy Atoms, Molar Refractivity.
Tier 2 - Model Predictions: QED (drug-likeness score), Synthetic Accessibility (SA Score), Estimated Solubility (ESOL LogS with class label).
Drug-Likeness Filters: Lipinski Rule of 5, Veber, Ghose, Egan, and Lead-likeness rules - shown as pass/fail badges with violation counts.
Structural Alerts: PAINS (Pan-Assay Interference Compounds) and Brenk alerts - flagging potentially problematic substructures.
Click Calculate All to compute ADME properties for every ligand in the deck at once.
Scatter Plots
Interactive scatter plots let you visualize relationships between properties:
- X/Y axes - Select any calculated property (MW, LogP, QED, etc.)
- Color by - Lipinski pass/fail, alert count, QED score, or custom labels
- Hover - Shows ligand ID, SMILES, and property values
- Click - Selects the ligand in the deck
Experimental Data
Attach experimental assay results to your compounds:
- IC50, Ki, EC50, or custom measurements
- Import from CSV
- Compare experimental vs. predicted properties
Molecular Editor
Click Draw to open the JSME molecular editor:
- Full 2D structure drawing with bond types, rings, and atom labels
- Edit existing SMILES or draw from scratch
- Saves back to the deck on close
Tips
- ADME properties are cached per ligand - switching between ligands is instant after first calculation.
- Use the scatter plot color coding to quickly identify compounds that fail Lipinski or have structural alerts.
- The deck auto-saves to your browser session. Use Export to download as CSV or SDF.