DockVis: Visual Analysis of Molecular Docking Trajectories

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F20%3A00114201" target="_blank" >RIV/00216224:14330/20:00114201 - isvavai.cz</a>

Alternative codes found

RIV/68407700:21230/20:00342316 RIV/00159816:_____/20:00073450

Result on the web

<a href="http://onlinelibrary.wiley.com/doi/10.1111/cgf.14048" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1111/cgf.14048</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1111/cgf.14048" target="_blank" >10.1111/cgf.14048</a>

Result language

angličtina

Original language name

DockVis: Visual Analysis of Molecular Docking Trajectories

Original language description

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).

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10200 - Computer and information sciences

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Computer Graphics Forum

ISSN

0167-7055

e-ISSN

1467-8659

Volume of the periodical

39

Issue of the periodical within the volume

6

Country of publishing house

CH - SWITZERLAND

Number of pages

13

Pages from-to

452-464

UT code for WoS article

000544268900001

EID of the result in the Scopus database

2-s2.0-85087214556