The 5-HT1B-BRIL use case benchmark of DrugOn. Here is the 3D alignment of the qualifying molecules for the given receptor. A) The MOE result, B) The Schrödinger result and C) the DrugOn result.
The PARN use case benchmark of DrugOn. Top: The 3D alignment of the qualifying molecules for the catalytic site of PARN. On the left is the MOE output while on the right is the DrugOn result. Bottom: The final 3D pharmacophore model for PARN. The MOE output is on the Left while the DrugOn 3D pharmacophore is on the right. The results are almost identical and have been confirmed in vitro by enzymatic biological assays.