Informace o publikaci

InVADo: Interactive Visual Analysis of Molecular Docking Data

Logo poskytovatele

SCHÄFER Marco BRICH Nicolas BYŠKA Jan MARQUES Sérgio Manuel BEDNÁŘ David THIEL Philipp KOZLÍKOVÁ Barbora KRONE Michael

Rok publikování 2024
Druh Článek v odborném periodiku
Časopis / Zdroj IEEE Transactions on Visualization and Computer Graphics
Fakulta / Pracoviště MU

Fakulta informatiky

Klíčová slova proteins; drugs; visualization; data visualization; three-dimensional displays; receptor (biochemistry); carbon
Popis 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 protein 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 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. Like what
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