What is PyRx? The Ultimate Open-Source Tool for Drug Discovery

⁠PyRx is an open-source virtual screening software that provides an intuitive graphical user interface (GUI) to automate molecular docking using AutoDock Vina and AutoDock 4. It eliminates the need for complex command-line execution, allowing both beginners and professionals to efficiently screen entire libraries of small molecules against target macromolecular structures.

🧱 Phase 1: Preparing Input Files (The Beginner Foundation)