# AutoBinder Agent: An MCP-Based Agent for End-to-End Protein Binder Design

arXiv: https://arxiv.org/abs/2602.00019 · HTML: https://mlsanity.com/paper/2602.00019/

## Key facts

- Cited by 1 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 1 of its 13 references that are in the map.
- First posted on arXiv 16 Jan 2026.

## 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, 1 of 1)

- [FROGENT: An End-to-End Full-process Drug Design Multi-Agent System](https://mlsanity.com/paper/2508.10760/) (2025)

## Built on by (most cited first, 1 of 1)

- [Evaluating Agentic Bioinformatics through Function, Evidence, and Validation](https://mlsanity.com/paper/2607.27556/) (2026)

## Abstract (arXiv)

Modern AI technologies for drug discovery are distributed across heterogeneous platforms-including web applications, desktop environments, and code libraries-leading to fragmented workflows, inconsistent interfaces, and high integration overhead. We present an agentic end-to-end drug design framework that leverages a Large Language Model (LLM) in conjunction with the Model Context Protocol (MCP) to dynamically coordinate access to biochemical databases, modular toolchains, and task-specific AI models. The system integrates four state-of-the-art components: MaSIF (MaSIF-site and MaSIF-seed-search) for geometric deep learning-based identification of protein-protein interaction (PPI) sites, Rosetta for grafting protein fragments onto protein backbones to form mini proteins, ProteinMPNN for amino acid sequences redesign, and AlphaFold3 for near-experimental accuracy in complex structure prediction. Starting from a target structure, the framework supports de novo binder generation via surface analysis, scaffold grafting and pose construction, sequence optimization, and structure prediction. Additionally, by replacing rigid, script-based workflows with a protocol-driven, LLM-coordinated architecture, the framework improves reproducibility, reduces manual overhead, and ensures extensibility, portability, and auditability across the entire drug design process.