FBRHGRM Method 1
3D QSAutogrid/R
HD probe
2PCs
A ligand-based 3D QSAR prediction has been performed using the 3D QSAutogrid/R method.
The 3D QSAR model was previously composed using the structure-activity data available from the literature (considering only pure compounds with measured SPA binding affinity).
The cross-validation suggested the probe HD as the most predictive, thus used to predict the activity of the D3R FXR agonists.
For each D3R FXR ligand the predicted SPA activity is reported as pIC50(M).