Fully automated virtual screening pipeline of FDA-approved drugs using Caver Web

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00565346" target="_blank" >RIV/61388963:_____/22:00565346 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00159816:_____/22:00077766 RIV/00216224:14310/22:00127528 RIV/00216305:26230/22:PU146769

Výsledek na webu

<a href="https://doi.org/10.1016/j.csbj.2022.11.031" target="_blank" >https://doi.org/10.1016/j.csbj.2022.11.031</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.csbj.2022.11.031" target="_blank" >10.1016/j.csbj.2022.11.031</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Fully automated virtual screening pipeline of FDA-approved drugs using Caver Web

Popis výsledku v původním jazyce

Protein tunnels are essential in transporting small molecules into the active sites of enzymes. Tunnels' geometrical and physico-chemical properties influence the transport process. The tunnels are attractive hot spots for protein engineering and drug development. However, studying the ligand binding and unbinding using experimental techniques is challenging, while in silico methods come with their limitations, especially in the case of resource-demanding virtual screening pipelines. Caver Web 1.2 is a new version of the web server combining the capabilities for the detection of protein tunnels with the calculation of the ligand trajectories. The new version of the Caver Web server was expanded with the ability to fetch novel ligands from the Integrated Database of Small Molecules and with the fully automated virtual screening pipeline allowing for the fast evaluation of the predefined set of over 4,300 currently approved drugs. The virtual screening pipeline is accompanied by a comprehensive user interface, making it a viable service for the broader spectrum of companies and the academic user community. The web server is freely available for academic use at https://loschmidt.chemi.muni.cz/caverweb.

Název v anglickém jazyce

Fully automated virtual screening pipeline of FDA-approved drugs using Caver Web

Popis výsledku anglicky

Protein tunnels are essential in transporting small molecules into the active sites of enzymes. Tunnels' geometrical and physico-chemical properties influence the transport process. The tunnels are attractive hot spots for protein engineering and drug development. However, studying the ligand binding and unbinding using experimental techniques is challenging, while in silico methods come with their limitations, especially in the case of resource-demanding virtual screening pipelines. Caver Web 1.2 is a new version of the web server combining the capabilities for the detection of protein tunnels with the calculation of the ligand trajectories. The new version of the Caver Web server was expanded with the ability to fetch novel ligands from the Integrated Database of Small Molecules and with the fully automated virtual screening pipeline allowing for the fast evaluation of the predefined set of over 4,300 currently approved drugs. The virtual screening pipeline is accompanied by a comprehensive user interface, making it a viable service for the broader spectrum of companies and the academic user community. The web server is freely available for academic use at https://loschmidt.chemi.muni.cz/caverweb.

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

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

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Computational and Structural Biotechnology Journal

ISSN

2001-0370

e-ISSN

2001-0370

Svazek periodika

20

Číslo periodika v rámci svazku

January

Stát vydavatele periodika

SE - Švédské království

Počet stran výsledku

7

Strana od-do

6512-6518

Kód UT WoS článku

000913258100011

EID výsledku v databázi Scopus

2-s2.0-85142724459