Verifying session…
Train QSAR Models
Upload your dataset CSV → AutoQSAR runs all 18 pipeline steps → ranks up to 32 models
📁 Dataset & Job Config
📊
Drop CSV or click to browse
Required: SMILES + Y column. Optional: Dose, Duration.
Detected Columns
✓ Training Completed Successfully!
All pipeline steps finished. Ranked models appear below.
⚙ Pipeline Progress
Waiting to start… 0%
Trained Models
Select a project to view its ranked models.
📁 Project
No Project Selected
Choose a project from the dropdown above to view its ranked model results. Complete a training run first if the list is empty.
↑ Select a project above
Predict
Name the job → choose model type → upload your file → select project → run prediction
1
Name This Prediction Job
Saved to the database along with all results for every project & model you run below
2
Select Model Type
Choose the type of prediction you want to make
✓
🧪
Molecule-Only Models
Predict molecular properties based on structure alone
🔗 Input: SMILES column only
✓
💊
Dose-Duration Models
Predict toxicity based on molecule + dose + duration
🔗 Input: SMILES + Dose + Duration columns
3
📄 Input Data
Upload a file for batch prediction, or enter a single SMILES
📊
Drop CSV or Excel file, or click to browse
Supported: .csv, .xlsx, .xls
File must contain a SMILES column (+ Dose & Duration for dose models)
📊
🔎 Map Columns
4
Select Project(s)
Choose one or multiple training runs ? results will show per project
📁 Available Projects 0
Loading projects…
5
Select Models for Prediction
Each project has its own model selection. Auto-selects best 2 Predictive + 1 Interpretable.
— Select a project first to see available models —
📈 Prediction Results
Ready to Predict
Complete all steps above, then hit Run Prediction
Analysis
Model performance charts for the selected project
📁 Project
No Project Selected
Choose a completed project above to view its performance charts.
↑ Select a project above
Gallery
Visualisations & analysis for the selected project
📁 Project