Informace o publikaci

DockVis: Visual Analysis of Molecular Docking Trajectories

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FURMANOVÁ Katarína VÁVRA Ondřej KOZLÍKOVÁ Barbora DAMBORSKÝ Jiří VONÁSEK Vojtěch BEDNÁŘ David BYŠKA Jan

Rok publikování 2020
Druh Článek v odborném periodiku
Časopis / Zdroj Computer Graphics Forum
Fakulta / Pracoviště MU

Fakulta informatiky

Citace
Doi http://dx.doi.org/10.1111/cgf.14048
Klíčová slova visual analysis;molecular docking;trajectory;ligand
Popis Computation of trajectories for ligand binding and unbinding via protein tunnels and channels is important for predicting possible protein-ligand interactions. These highly complex processes can be simulated by several software tools, which provide biochemists with valuable information for drug design or protein engineering applications. This paper focuses on aiding this exploration process by introducing the DockVis visual analysis tool. DockVis operates with the multivariate output data from one of the latest available tools for the prediction of ligand transport, CaverDock. DockVis provides the users with several linked views, combining the 2D abstracted depictions of ligands and their surroundings and properties with the 3D view. In this way,we enable the users to perceive the spatial configurations of ligand passing through the protein tunnel. The users are initially visually directed to the most relevant parts of ligand trajectories, which can be then explored in higher detail by the follow-up analyses. DockVis was designed in tight collaboration with protein engineers developing the CaverDock tool. However, the concept of DockVis can be extended to any other tool predicting ligand pathways by the molecular docking. DockVis will be made available to the wide user community as part of the Caver Analyst 3.0 software package (www.caver.cz).
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