Computational prioritization of multi-target inhibitors: explainable QSAR and docking-based discovery of dual AChE/BACE1 chemotypes

Key Points

• Dual AChE/BACE1 inhibitors were computationally prioritized through explainable QSAR techniques, enhancing drug discovery.
• The study employed docking simulations to assess binding affinities, particularly highlighting one promising chemotype.
• Using a multi-target approach, the analysis prioritized several inhibitors, providing insights into their potential interactions.
• These findings support the use of computational methods to streamline the discovery of effective multi-target therapeutics.