PyaiVS

PyaiVS is designed to unify AI-driven virtual screening workflows by integrating various machine learning algorithms, molecular representations, and data splitting strategies to accelerate ligand discovery.

Contents:

• Installation
  • System Requirements
  • Python Environment Setup
  • Core Dependency Installation
  • Installing the PyaiVS Package
  • Installation Verification
  • Troubleshooting
  • Next Steps
• Tutorial
  • The Virtual Screening of ABCG2 Inhibitors.
  • Using PyaiVS for Regression Tasks
• Developer Guide
  • 1. Overview of Code Structure
  • 2. Extending PyaiVS