Cheminformatics
TABPred
Analyze chemical structures represented as SMILES strings, extract molecular formulas, and predict binding affinity — built for bioinformatics research.
Parse structure
Dock with Vina
Predict affinity
Paste a valid SMILES string and press Search.
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Parsing ligand structure…
Parsing SMILES structure
Docking with AutoDock Vina
Running trained affinity model
Finalizing results
No analysis yet. Enter a SMILES string above and press Search — your molecular formula, atom count, ring systems, and predicted binding affinity will appear here.
Analysis Result
Prediction summary
Molecular Formula (approx.)
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Heavy Atom Count
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Predicted Binding Affinity
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Ring Systems
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Model Validation
Predicted vs. Actual Binding Affinity
Correlation between TABPred's predicted values and experimentally observed binding affinities across the T2 validation set.
