GLP1R activity model
GLP1R is the class B GPCR for the gut hormone GLP-1 and regulates insulin release and appetite. Its agonists treat type 2 diabetes and obesity; the reference structure 6X1A has the small-molecule agonist danuglipron bound.
A model trained on measured activity data for GLP1R (Metabolic). Give it compounds and it predicts their EC50 against GLP1R, so you can rank candidates by it.
Predict with this model
- UniProt
- P43220
- Reference structure
- PDB 6X1A, ligand UK4
- Training data
- TSAP (Boltz-2): 84 compounds, EC50TSAP (AI-QSAR): 75 compounds, EC50
- Validation
- Predicted and measured values are compared on compounds held out of training.
- Cost
- From 100 cr, quoted before you submit
- Model version
- TSAP (Boltz-2): TSAP pipeline v2.2TSAP (AI-QSAR): Ridge regression on docking features
Validation results
Predicted and measured values compared on compounds held out of training. RMSE is in log units (pIC50 and similar).
TSAP (Boltz-2)
Pearson r
0.88
R²
0.77
RMSE (log units)
0.81
Holdout compounds
22
TSAP (AI-QSAR)
Pearson r
0.88
Square root of RSQ
RSQ
0.77
Holdout compounds
19
How to use it
Under Predict with this model, press TSAP (Boltz-2) or TSAP (AI-QSAR). The wizard of the workflow you pressed opens with the GLP1R model already selected.
Upload the SMILES of the compounds to predict as a .smi, .csv or .txt file.
Check the estimated credits and time, then submit.
The result is a table of compounds ranked by predicted EC50.
Limitations
- Predictions can be less accurate for compounds whose structures differ a lot from the training data.
- Validation used only about 19 compounds, so performance on new compounds can differ from these metrics.
- Predictions do not replace experiments. Use them to decide what to synthesize and measure first.