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InVADo: Interactive Visual Analysis of Molecular Docking Data | IEEE Journals & Magazine | IEEE Xplore

InVADo: Interactive Visual Analysis of Molecular Docking Data


Abstract:

Molecular docking is a key technique in various fields like structural biology, medicinal chemistry, and biotechnology. It is widely used for virtual screening during dru...Show More

Abstract:

Molecular docking is a key technique in various fields like structural biology, medicinal chemistry, and biotechnology. It is widely used for virtual screening during drug discovery, computer-assisted drug design, and protein engineering. A general molecular docking process consists of the target and ligand selection, their preparation, and the docking process itself, followed by the evaluation of the results. However, the most commonly used docking software provides no or very basic evaluation possibilities. Scripting and external molecular viewers are often used, which are not designed for an efficient analysis of docking results. Therefore, we developed InVADo, a comprehensive interactive visual analysis tool for large docking data. It consists of multiple linked 2D and 3D views. It filters and spatially clusters the data, and enriches it with post-docking analysis results of protein-ligand interactions and functional groups, to enable well-founded decision-making. In an exemplary case study, domain experts confirmed that InVADo facilitates and accelerates the analysis workflow. They rated it as a convenient, comprehensive, and feature-rich tool, especially useful for virtual screening.
Published in: IEEE Transactions on Visualization and Computer Graphics ( Volume: 30, Issue: 4, April 2024)
Page(s): 1984 - 1997
Date of Publication: 29 November 2023

ISSN Information:

PubMed ID: 38019636

Funding Agency:


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