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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

<a href="/cs/project/GC18-18647J" target="_blank" >GC18-18647J: Vizuální analýza interakcí proteinů a ligandů</a><br>

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

IEEE Transactions on Visualization and Computer Graphics

ISSN

1077-2626

e-ISSN

1941-0506

Svazek periodika

26

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

CA - Kanada

Počet stran výsledku

10

Strana od-do

843-852

Kód UT WoS článku

000506166100078

EID výsledku v databázi Scopus

2-s2.0-85075751962