InstaDock is a front-end graphical user interface written with Python to perform molecular docking-based virtual high-throughput screening that can be done in just one go. It provides users a single-click interactive platform to perform automated continuous docking of large compounds databases against predefined protein targets. It will also help the user to visualize and analyze the results to identify promising lead molecules. InstaDock provides a straight forward graphical user interface, and a complete suite to perform molecular docking-based high-throughput virtual screening on Windows-based computers.
It employs a few standard programs for docking, molecular conversion and visualization purposes, and several Python scripts for processing and execution. It automatically detects the receptor as well as the ligand molecules in the directory. After the process, it creates a ‘Result’ folder for you containing all docked files, docking scores, top hits, their splitted conformers, and a brief write-up.
Various standalone programs available in ‘Tools’ menu of InstaDock gives the user the freedom to perform ‘User-directed Docking’ and different tasks by executing individual programs such as:
- Prepare Receptor: It prepares an ADT-like receptor from the protein file found in the working directory.
- Generate Config: It generates the grid configuration file ‘conf.txt’ for a given receptor.
- Prepare Ligand(s): It prepares the ADT-like ligand files for all the ligands detected in the directory.
- File Converter: It converts different file formats into PDBQT files.
- Hit Identifier: This tool searches for the “out files” generated by Vina and sorts them based on their binding affinity, and fetches the required hits.
- Ligand Splitter: It can be used to split all possible docked conformers from the ‘out files’ generated by QuickVina-W/AutoDock Vina.
- Library Splitter: This tool splits a library of ligands into multiple files.
- Inspect PDB: It can be used to examine the “receptor” PDB file for any inconsistencies that might affect the docking result.
- Visualizer and Complex Maker: It can be used to visualize the protein-ligand interactions in a three-dimensional view, and creating protein-ligand complex.