VEGFR-specific ligand-similarity based prediction
ChemmineR, libSVM 3.21
Atom pair based ligand similarity
For nu-SVR, epsilon = 0.844044, obj = -7686.142080, rho = -6.515252, nSV = 3979, nBSV = 3124
We used bindingdb.org to get 7049 IC50s for VERGFR as our training data.
We used ChemmineR to calculate Atom Pair based ligand similarity between 85 D3R ligands
and the 7049 training ligands, and the ligand similarity between 7049 training ligands. We
trained nu-SVR using these similarities to predict log(IC50) for the 85 D3R ligands.
No