BioChemAIgent: An AI-driven Protein Modeling and Docking Framework for Structure-Based Drug Discovery

Abstract

Recent advances in AI have substantially accelerated in silico drug discovery, yet most computational approaches remain task-specific and require expert knowledge. We present BioChemAIgent, an agentic framework that orchestrates state-of-the-art AI models and established computational chemistry tools to support end-to-end small-molecule analysis, protein modeling, molecular docking, and interaction analysis through a unified interface. BioChemAIgent emphasizes transparent reasoning, reproducible workflows, and community-oriented extensibility for structural biology and drug discovery applications.