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bioRxiv · 10.64898/2025.12.17.694892

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

Yousefi, B.·Laubach, N. C.·Heins, S.·Testa, L.·Gersting, S. W.·Bonn, S.
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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.

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Yousefi, B., Laubach, N. C., Heins, S., Testa, L., Gersting, S. W., Bonn, S.. 2025-12-19. BioChemAIgent: An AI-driven Protein Modeling and Docking Framework for Structure-Based Drug Discovery. https://doi.org/10.64898/2025.12.17.694892

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