Cathepsin-specific ligand-similarity based prediction
ChemmineR, libSVM 3.21
Atom pair based ligand similarity
For nu-SVR, epsilon = 0.679673, obj = -1856.185741, rho = -6.279170, nSV = 1065, nBSV = 772
We used bindingdb.org to get 1839 IC50s for Cathepsin-S as our training data.
We used ChemmineR to calculate Atom Pair based ligand similarity between 459 D3R ligands
and the 1839 training ligands, and the ligand similairty between 1839 training ligands. We
trained nu-SVR using these similarities to predict log(IC50) for the 459 D3R ligands.
No
Yes