This work was conducted in the Mobley Lab at UC Irvine (HMB and DLM), with regular project check-ins with Pfizer (ED, CLM, FCP, AMM), which helped to financially support the work and co-oversaw the modeling. Work with Pfizer on early test systems and the MALT1 case indicated the method appeared promising. The BACE1 system was proposed as an additional suitable test case in discussion with colleagues at Janssen (VG, LPB, DFH, GT) who also suggested some additional analysis. All authors reviewed the paper and many contributed to editing.