Evaluation Framework for AI-driven Molecular Design of Multi-target Drugs: Brain Diseases as a Case Study
This work addresses the need for standardized evaluation in multi-target drug discovery, particularly for complex disorders like brain diseases, but it is incremental as it builds on existing methods without introducing a new paradigm.
The authors tackled the lack of standardized benchmarks for AI-driven multi-target drug design by proposing an evaluation framework, using brain diseases as a case study, and found that evolutionary algorithms and generative models achieved competitive results on their benchmarks.
The widespread application of Artificial Intelligence (AI) techniques has significantly influenced the development of new therapeutic agents. These computational methods can be used to design and predict the properties of generated molecules. Multi-target Drug Discovery (MTDD) is an emerging paradigm for discovering drugs against complex disorders that do not respond well to more traditional target-specific treatments, such as central nervous system, immune system, and cardiovascular diseases. Still, there is yet to be an established benchmark suite for assessing the effectiveness of AI tools for designing multi-target compounds. Standardized benchmarks allow for comparing existing techniques and promote rapid research progress. Hence, this work proposes an evaluation framework for molecule generation techniques in MTDD scenarios, considering brain diseases as a case study. Our methodology involves using large language models to select the appropriate molecular targets, gathering and preprocessing the bioassay datasets, training quantitative structure-activity relationship models to predict target modulation, and assessing other essential drug-likeness properties for implementing the benchmarks. Additionally, this work will assess the performance of four deep generative models and evolutionary algorithms over our benchmark suite. In our findings, both evolutionary algorithms and generative models can achieve competitive results across the proposed benchmarks.