Caver Web 1.0: identification of tunnels and channels in proteins and analysis of ligand transport

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00159816%3A_____%2F19%3A00071059" target="_blank" >RIV/00159816:_____/19:00071059 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/19:00110115

Výsledek na webu

<a href="https://academic.oup.com/nar/article/47/W1/W414/5494718" target="_blank" >https://academic.oup.com/nar/article/47/W1/W414/5494718</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1093/nar/gkz378" target="_blank" >10.1093/nar/gkz378</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Caver Web 1.0: identification of tunnels and channels in proteins and analysis of ligand transport

Popis výsledku v původním jazyce

Caver Web 1.0 is a web server for comprehensive analysis of protein tunnels and channels, and study of the ligands&apos; transport through these transport pathways. Caver Web is the first interactive tool allowing both the analyses within a single graphical user interface. The server is built on top of the abundantly used tunnel detection tool Caver 3.02 and CaverDock 1.0 enabling the study of the ligand transport. The program is easy-to-use as the only required inputs are a protein structure for a tunnel identification and a list of ligands for the transport analysis. The automated guidance procedures assist the users to set up the calculation in a way to obtain biologically relevant results. The identified tunnels, their properties, energy profiles and trajectories for ligands&apos; passages can be calculated and visualized. The tool is very fast (2-20 min per job) and is applicable even for virtual screening purposes. Its simple setup and comprehensive graphical user interface make the tool accessible for a broad scientific community. The server is freely available at https://loschmidt.chemi.muni.cz/caverweb.

Název v anglickém jazyce

Caver Web 1.0: identification of tunnels and channels in proteins and analysis of ligand transport

Popis výsledku anglicky

Caver Web 1.0 is a web server for comprehensive analysis of protein tunnels and channels, and study of the ligands&apos; transport through these transport pathways. Caver Web is the first interactive tool allowing both the analyses within a single graphical user interface. The server is built on top of the abundantly used tunnel detection tool Caver 3.02 and CaverDock 1.0 enabling the study of the ligand transport. The program is easy-to-use as the only required inputs are a protein structure for a tunnel identification and a list of ligands for the transport analysis. The automated guidance procedures assist the users to set up the calculation in a way to obtain biologically relevant results. The identified tunnels, their properties, energy profiles and trajectories for ligands&apos; passages can be calculated and visualized. The tool is very fast (2-20 min per job) and is applicable even for virtual screening purposes. Its simple setup and comprehensive graphical user interface make the tool accessible for a broad scientific community. The server is freely available at https://loschmidt.chemi.muni.cz/caverweb.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Nucleic Acids Research

ISSN

0305-1048

e-ISSN

—

Svazek periodika

47

Číslo periodika v rámci svazku

W1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

"W414"-"W422"

Kód UT WoS článku

000475901600060

EID výsledku v databázi Scopus

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