docking-rescoring

What problem does it solve?

This Skill provides advanced protein-ligand docking and rescoring capabilities using modern machine learning models, addressing the complexities of molecular interaction prediction.

Core Features & Use Cases

• ML Docking and Rescoring: Combines various machine learning models for pose prediction and scoring.
• Hybrid Workflows: Supports hybrid workflows that integrate classical and machine learning approaches.
• Use Case: When you need to predict the binding affinity of a protein-ligand complex and ensure the pose is physically plausible, this skill can be used to perform the task efficiently.

Quick Start

Run the docking-rescoring skill with the protein and ligand structures to obtain the optimized pose and binding affinity.