Zekun Guo

Wei Zhang, Zekun Guo, Yingce Xia et al.

Structure-based drug design (SBDD), which maps target proteins to candidate molecular ligands, is a fundamental task in drug discovery. Effectively aligning protein structural representations with molecular representations, and ensuring alignment between generated drugs and their pharmacological properties, remains a critical challenge. To address these challenges, we propose MolChord, which integrates two key techniques: (1) to align protein and molecule structures with their textual descriptions and sequential representations (e.g., FASTA for proteins and SMILES for molecules), we leverage NatureLM, an autoregressive model unifying text, small molecules, and proteins, as the molecule generator, alongside a diffusion-based structure encoder; and (2) to guide molecules toward desired properties, we curate a property-aware dataset by integrating preference data and refine the alignment process using Direct Preference Optimization (DPO). Experimental results on CrossDocked2020 demonstrate that our approach achieves state-of-the-art performance on key evaluation metrics, highlighting its potential as a practical tool for SBDD.

Yu Han, Zekun Guo

The increasing complexity of regulatory updates from global authorities presents significant challenges for medical device manufacturers, necessitating agile strategies to sustain compliance and maintain market access. Concurrently, regulatory bodies must effectively monitor manufacturers' responses and develop strategic surveillance plans. This study employs a multi-agent modeling approach, enhanced with Large Language Models (LLMs), to simulate regulatory dynamics and examine the adaptive behaviors of key actors, including regulatory bodies, manufacturers, and competitors. These agents operate within a simulated environment governed by regulatory flow theory, capturing the impacts of regulatory changes on compliance decisions, market adaptation, and innovation strategies. Our findings illuminate the influence of regulatory shifts on industry behaviour and identify strategic opportunities for improving regulatory practices, optimizing compliance, and fostering innovation. By leveraging the integration of multi-agent systems and LLMs, this research provides a novel perspective and offers actionable insights for stakeholders navigating the evolving regulatory landscape of the medical device industry.