BACE-1 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 7559 IC50s for BACE-1 as our training data.
We used ChemmineR to calculate Atom Pair based ligand similarity between 154 D3R ligands
and the 7559 training ligands, and the ligand similairty between 7559 training ligands. We
trained nu-SVR using these similarities to predict log(IC50) for the 154 D3R ligands.
No
Yes