p38-specific ligand-similarity based prediction
ChemmineR, libSVM 3.21
Atom pair based ligand similarity
For nu-SVR, epsilon = 0.926298, obj = -4998.998809, rho = -7.100182, nSV = 2574, nBSV = 1994
We used bindingdb.org to get 4563 IC50s for p38 as our training data.
We used ChemmineR to calculate Atom Pair based ligand similarity between 72 D3R ligands
and the 4563 training ligands, and the ligand similarity between 4563 training ligands. We
trained nu-SVR using these similarities to predict log(IC50) for the 72 D3R ligands.
No