JAK2-specific ligand-similarity based prediction
ChemmineR, libSVM 3.21
Atom pair based ligand similarity
For nu-SVR, epsilon = 0.862180, obj = -5124.458025, rho = -6.661273, nSV = 2604, nBSV = 1999
We used bindingdb.org to get 4582 IC50s for JAK2 as our training data.
We used ChemmineR to calculate Atom Pair based ligand similarity between 89 D3R ligands
and the 4582 training ligands, and the ligand similarity between 4582 training ligands. We
trained nu-SVR using these similarities to predict log(IC50) for the 89 D3R ligands.
No