Using artificial intelligence to design BACE1 inhibitors

Conference: ACS
Software: ADMET Predictor®
Division: Simulations Plus


β-secretase 1 (BACE1) is an enzyme involved in production of amyloid-βpeptides, which are involved in the pathology of Alzheimer’s disease. BACE1 inhibitors have been evaluated in clinical trials for Alzheimer’s disease. The AIDD (Artificial Intelligent Drug Design) module in ADMET Predictor® is a compound design technology that generates candidate compounds, scores them using various objective functions, and selects Pareto optimal molecules for the next iteration. The AIDD module was used to design potential BACE1 inhibitors using the scheme below.

By Michael S. Lawless, David Miller, Robert D. Clark, and Marvin Waldman

Presented at ACS Spring “Bonding Through Chemistry” March 20-24, 2022