Posebusters MCP Server

Example Use Cases

• 1

  Validate molecular docking poses for physical and chemical plausibility.

• 2

  Integrate pose validation into AI-driven workflows or UI panels using MCP standards.

• 3

  Perform redocking validation comparing predicted ligand poses to crystal ligands.

Description

This server provides a fully MCP-compliant API wrapping the PoseBusters command-line tool to validate ligand-protein docking poses for physical and chemical plausibility. It supports file uploads via a web interface or HTTP POST requests, offers optional redocking validation, and returns structured JSON responses compatible with AI workflows and UI panels. The server can be run locally via Docker or hosted on Hugging Face Spaces for easy integration into MCP-enabled environments.