# FROGENT: An End-to-End Full-process Drug Design Multi-Agent System

arXiv: https://arxiv.org/abs/2508.10760 · HTML: https://mlsanity.com/paper/2508.10760/

## Key facts

- Cited by 4 papers in the map (data through 14 Oct 2026).
- Placed in Medical and scientific domain agents, one of 16 directions in LLM agents and tool use.
- Builds on 26 of its 66 references that are in the map.
- First posted on arXiv 14 Aug 2025.

## Placed in

- LLM agents and tool use / [Medical and scientific domain agents](https://mlsanity.com/agents/medical-and-scientific-domain-agents/)

## Builds on (most cited first, 26 of 26)

- [Language Models are Few-Shot Learners](https://mlsanity.com/paper/2005.14165/) (2020)
- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [Chain-of-Thought Prompting Elicits Reasoning in Large Language Models](https://mlsanity.com/paper/2201.11903/) (2022)
- [Qwen3 Technical Report](https://mlsanity.com/paper/2505.09388/) (2025)
- [ReAct: Synergizing Reasoning and Acting in Language Models](https://mlsanity.com/paper/2210.03629/) (2022)
- [DeepSeek-R1: Incentivizing Reasoning Capability in LLMs via Reinforcement Learning](https://mlsanity.com/paper/2501.12948/) (2025)
- [Toolformer: Language Models Can Teach Themselves to Use Tools](https://mlsanity.com/paper/2302.04761/) (2023)
- [MetaGPT: Meta Programming for A Multi-Agent Collaborative Framework](https://mlsanity.com/paper/2308.00352/) (2023)
- [Gorilla: Large Language Model Connected with Massive APIs](https://mlsanity.com/paper/2305.15334/) (2023)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [AgentVerse: Facilitating Multi-Agent Collaboration and Exploring Emergent Behaviors](https://mlsanity.com/paper/2308.10848/) (2023)
- [Model Context Protocol (MCP): Landscape, Security Threats, and Future Research Directions](https://mlsanity.com/paper/2503.23278/) (2025)
- [Structure-based Drug Design with Equivariant Diffusion Models](https://mlsanity.com/paper/2210.13695/) (2022)
- [Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets](https://mlsanity.com/paper/2205.07249/) (2022)
- [3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction](https://mlsanity.com/paper/2303.03543/) (2023)
- [Empowering Biomedical Discovery with AI Agents](https://mlsanity.com/paper/2404.02831/) (2024)
- [DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design](https://mlsanity.com/paper/2403.07902/) (2024)
- [DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding](https://mlsanity.com/paper/2211.11214/) (2022)
- [Gotta be SAFE: A New Framework for Molecular Design](https://mlsanity.com/paper/2310.10773/) (2023)
- [MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space](https://mlsanity.com/paper/2404.12141/) (2024)
- [DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration](https://mlsanity.com/paper/2411.15692/) (2024)
- [PharmAgents: Building a Virtual Pharma with Large Language Model Agents](https://mlsanity.com/paper/2503.22164/) (2025)
- [DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discovery](https://mlsanity.com/paper/2505.13940/) (2025)
- [DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis](https://mlsanity.com/paper/2405.13983/) (2024)
- [Deep Lead Optimization: Leveraging Generative AI for Structural Modification](https://mlsanity.com/paper/2404.19230/) (2024)
- [DrugMCTS: a drug repurposing framework combining multi-agent, RAG and Monte Carlo Tree Search](https://mlsanity.com/paper/2507.07426/) (2025)

## Built on by (most cited first, 4 of 4)

- [Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics](https://mlsanity.com/paper/2510.09901/) (2025)
- [AutoBinder Agent: An MCP-Based Agent for End-to-End Protein Binder Design](https://mlsanity.com/paper/2602.00019/) (2026)
- [Molecular LLM Agents: From Architectural Design to Scientific Autonomy](https://mlsanity.com/paper/2608.23104/) (2026)
- [From Benchmark to Bench: Can Agents Survive Real-World Drug Discovery?](https://mlsanity.com/paper/2610.06411/) (2026)

## Abstract (arXiv)

Drug discovery is a complex, multi-step pipeline that remains heavily dependent on manual, experience-driven operations; meanwhile, existing customized artificial intelligence tools are fragmented across web applications, desktop software, and code libraries, resulting in incompatible interfaces and inefficient, burdensome workflows. To overcome these challenges, we propose FROGENT, a full-process drug design multi-agent system that leverages the planning, reasoning, and tool-use capabilities of large language models (LLMs) to unify drug discovery within a closed-loop and autonomous framework. FROGENT is a collaborative multi-agent system comprising a central Orchestrate Agent for strategic workflow coordination and three distributed agents, Retrieve, Forge, and Gauge, that employ dynamic biochemical databases, extensible tool libraries, and task-specific computational models via the Model Context Protocol. This architecture enables end-to-end execution of complex drug discovery pipelines, covering target identification, small-molecule generation, peptide optimization, and retrosynthetic planning. Across eight benchmarks spanning core drug discovery tasks, FROGENT consistently outperforms six increasingly advanced ReAct-style agents. Case studies further demonstrate its practicality and generalization across real-world small-molecule and peptide design scenarios. Overall, FROGENT not only achieves substantial gains in efficiency and accuracy, but also demonstrates the potential of LLM-based agentic systems to autonomously orchestrate drug development pipelines, reducing, or even replacing, reliance on manual, experience-driven human intervention.