Visualization of virtual screening results on tiled display walls (TDW)

Abstract

Virtual screening has facilitated the drug discovery process through the use of molecular simulations to computationally identify inhibitors and has yielded a tremendous amount of data. These results cannot be utilized in laboratory experiments until they are analyzed manually to identify anomalies, redundant chemical structures, and false positives. For this reason, a new, high‐throughput method to analyze the results of virtual screenings is needed, thereby accelerating the drug discovery process.We have developed, deployed, and tested a modified version of ViewDock (named ViewDock TDW) on two separate TDW configurations. This tool allows a user to simultaneously visualize, group, compare, and analyze dozens of ligand‐receptor interactions on a TDW. To achieve this it was necessary to modify its communication with the molecular visualization program Chimera and create several other shell, python and perl scripts to enable the graphic user interface. ViewDock TDW preserves the functionality of the Chimera software, allowing for rotation, zoom, view angle, protein surface visualization, and calculation of hydrogen bonds. The program also enables global control over all ligand‐receptor models as well as specific control for commands to be sent to individuals or groups of ligand‐receptor pairs on the TDW. This program will help greatly in the visualization and analysis of virtual screening data.