InVADo: Interactive Visual Analysis of Molecular Docking Data
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00159816%3A_____%2F24%3A00081047" target="_blank" >RIV/00159816:_____/24:00081047 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14330/24:00135275
Result on the web
<a href="https://ieeexplore.ieee.org/document/10334517" target="_blank" >https://ieeexplore.ieee.org/document/10334517</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1109/TVCG.2023.3337642" target="_blank" >10.1109/TVCG.2023.3337642</a>
Alternative languages
Result language
angličtina
Original language name
InVADo: Interactive Visual Analysis of Molecular Docking Data
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10600 - Biological sciences
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS
ISSN
1077-2626
e-ISSN
1941-0506
Volume of the periodical
30
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
1984-1997
UT code for WoS article
001173975500011
EID of the result in the Scopus database
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