PaDEL-ADV is a utility to perform virtual screening using AutoDock Vina. AutoDock Vina is a software for molecular docking.

Before running PaDEL-ADV, you will need to do the following:
1. Prepare receptor pdbqt file using AutoDockTools.
2. Prepare AutoDock Vina configuration file with at least the following information (check AutoDock Vina manual for description of these information).
3. Place all ligands files in a directory. Most common file formats (e.g. MDL mol, SMILES, PDB) and PDBQT files are supported.

Run PaDEL-ADV, fill in all the fields and press the Start button. On completion, a zip file containing results and related files will be created for each ligand. The results from all the ligands will be consolidated into the specified CSV file.

Note: If you are running PaDEL-ADV under Linux, you may have to open a terminal window, run "source MGLTools-$Version/bin/mglenv.sh" before launching PaDEL-ADV using "java -jar PaDEL-ADV.jar". This is to ensure that the proper environment variables are set. Otherwise, you may encounter ImportError due to python's failure to find the MGLTools packages when running the python scripts from within PaDEL-ADV.

You can use PaDEL-ADV without the graphical interface. Unzip the files to any directory and run the program using "java -jar PaDEL-ADV.jar -config <config> -verbose", where <config> is the configuration file (e.g. PaDEL-ADV.ini), and -verbose will provide verbose output and is optional.

Requirements:
* Java
* AutoDock Vina

The license of this software is Freeware, you can free download and free use this cad software.