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How to Use
1. Open Prediction Page
Go to OsteoToxPred Prediction and choose a model.
2. Enter SMILES
Paste SMILES (one per line, ≤50), or click "Sample" to autofill examples.
3. Submit
Within seconds you will get labels, probabilities and molecule images.
4. Analyze Results
Review labels, probabilities, molecule images and overall statistics.
About SMILES
SMILES (Simplified Molecular Input Line Entry System) is a line notation for molecules.
Examples:
C1CCCCC1
Cyclohexane
CC(=O)OC1=CC=CC=C1C(=O)O
Aspirin
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
Ibuprofen
Batch Prediction
- Batch input: one SMILES per line
- Up to 50 molecules per run
- Use "Sample" to load demo data
- Invalid SMILES are detected and skipped
Important Notes
Performance
Metrics (Accuracy=0.85, AUC=0.92) are from our internal evaluation; real‑world performance depends on data distribution. External validation is recommended.
Disclaimer
For research only; not intended for clinical or regulatory decisions.
Export
Results can be downloaded for analysis and archiving.
Support
For technical questions, contact our support team.