DockVis: Visual Analysis of Molecular Docking Data

Abstract

Molecular docking is one of the key mechanisms for predicting possible interactions between ligands and proteins. This highly complex task can be simulated by several software tools, providing the biochemists with possible ligand trajectories, which have to be subsequently explored and evaluated for their biochemical relevance. This paper focuses on aiding this exploration process by introducing DockVis visual analysis tool. DockVis operates primarily with the multivariate output data from one of the latest available tools for molecular docking, CaverDock. CaverDock output consists of several parameters and properties, which have to be subsequently studied and understood. DockVis was designed in tight collaboration with protein engineers using the CaverDock tool. However, we believe that the concept of DockVis can be extended to any other molecular docking tool providing the users with corresponding computation results.