It is generally recommended to download the latest stable version (e.g., 1.5.7 ) to ensure compatibility with modern operating systems. 2. Installing and Setting Up the Environment
Run the installer and choose a simple installation path (e.g., C:\MGLTools1.5.7 ). Avoid paths with spaces, as this can sometimes cause issues with Python scripts.
Downloading and getting is the first major hurdle in computational docking. By properly preparing your .pdbqt files and defining an accurate grid box, you set the stage for reliable binding affinity predictions.