Multiscale Visual Drilldown for the Analysis of Large Ensembles of Multi-Body Protein Complexes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F20%3A00113971" target="_blank" >RIV/00216224:14330/20:00113971 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1109/TVCG.2019.2934333" target="_blank" >http://dx.doi.org/10.1109/TVCG.2019.2934333</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1109/TVCG.2019.2934333" target="_blank" >10.1109/TVCG.2019.2934333</a>

Result language

angličtina

Original language name

Multiscale Visual Drilldown for the Analysis of Large Ensembles of Multi-Body Protein Complexes

Original language description

When studying multi-body protein complexes, biochemists use computational tools that can suggest hundreds or thousands of their possible spatial configurations. However, it is not feasible to experimentally verify more than only a very small subset of them. In this paper, we propose a novel multiscale visual drilldown approach that was designed in tight collaboration with proteomic experts, enabling a systematic exploration of the configuration space. Our approach takes advantage of the hierarchical structure of the data – from the whole ensemble of protein complex configurations to the individual configurations, their contact interfaces, and the interacting amino acids. Our new solution is based on interactively linked 2D and 3D views for individual hierarchy levels and at each level, we offer a set of selection and filtering operations enabling the user to narrow down the number of configurations that need to be manually scrutinized. Furthermore, we offer a dedicated filter interface, which provides the users with an overview of the applied filtering operations and enables them to examine their impact on the explored ensemble. This way, we maintain the history of the exploration process and thus enable the user to return to an earlier point of the exploration. We demonstrate the effectiveness of our approach on two case studies conducted by collaborating proteomic experts.

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

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Project

<a href="/en/project/GC18-18647J" target="_blank" >GC18-18647J: Visual Analysis of Protein-Ligand Interactions</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year

2020

Confidentiality

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

Name of the periodical

IEEE Transactions on Visualization and Computer Graphics

ISSN

1077-2626

e-ISSN

1941-0506

Volume of the periodical

26

Issue of the periodical within the volume

1

Country of publishing house

CA - CANADA

Number of pages

10

Pages from-to

843-852

UT code for WoS article

000506166100078

EID of the result in the Scopus database

2-s2.0-85075751962