In order to support Github issue #504, I used my previously described Matched Molecular Pairs (MMP), coupled with ECFP regression, to create and prioritize benzylic amine substitutes. MMP approach has been described here.
In this case, the lead compound had the smiles '
When fed to the MMP program, this generated 285,618 compounds. I then filtered out all the compounds which had the amine at the desired spot, which then reduced the pool to 47 compounds. All of the compounds can be found here.
These compounds then had their EC50 predicted after training a MLP on the 125 compounds taken from the Master List which were designated 'series 4' and had appropriate EC50 values.