FXR-specific ligand-similarity based prediction
ChemmineR, libSVM 3.21
Atom pair based ligand similarity
For nu-SVR, epsilon = 1.089321, obj = -265.030308, rho = -8.402451, nSV = 140, nBSV = 94
We used bindingdb.org to get 229 IC50s for FXR as our training data. We used ChemineR to
calculate Atom Pair based ligand similarity between 102 D3R ligands and the 229
training ligandsi, and the ligand similairty between 229 training ligands. We
trained nu-SVR using these similarities to predict log(IC50) for the 102 D3R
ligands.