InstaDock is a front-end graphical user interface written in Python language 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 compound 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 and 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 as described in original publication (Click here).