Recent advancements in conversational large language models (LLMs), such as
ChatGPT, have demonstrated remarkable promise in various domains, including
drug discovery. However, existing works mainly focus on investigating the
capabilities of conversational LLMs on chemical reaction and retrosynthesis.
While drug editing, a critical task in the drug discovery pipeline, remains
largely unexplored. To bridge this gap, we propose ChatDrug, a framework to
facilitate the systematic investigation of drug editing using LLMs. ChatDrug
jointly leverages a prompt module, a retrieval and domain feedback (ReDF)
module, and a conversation module to streamline effective drug editing. We
empirically show that ChatDrug reaches the best performance on 33 out of 39
drug editing tasks, encompassing small molecules, peptides, and proteins. We
further demonstrate, through 10 case studies, that ChatDrug can successfully
identify the key substructures (e.g., the molecule functional groups, peptide
motifs, and protein structures) for manipulation, generating diverse and valid
suggestions for drug editing. Promisingly, we also show that ChatDrug can offer
insightful explanations from a domain-specific perspective, enhancing
interpretability and enabling informed decision-making. This research sheds
light on the potential of ChatGPT and conversational LLMs for drug editing. It
paves the way for a more efficient and collaborative drug discovery pipeline,
contributing to the advancement of pharmaceutical research and development.

ChatDrug 是一种基于会话大型语言模型（LLMs）的药物编辑框架，该模型联合使用提示模块、检索域反馈（ReDF）模块和会话模块，以实现有效的药物编辑，其在 33 项药物编辑任务中表现最佳，并可以从领域特定的角度提供有启发性的解释，为制药研究和发展的推进铺平了道路。