Structure-based virtual screening for novel modulators of human orexin 2 receptor with cloud systems and supercomputers

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F17%3A50013387" target="_blank" >RIV/62690094:18450/17:50013387 - isvavai.cz</a>

Alternative codes found

RIV/00179906:_____/17:10361513

Result on the web

<a href="http://dx.doi.org/10.1007/978-3-319-56660-3_15" target="_blank" >http://dx.doi.org/10.1007/978-3-319-56660-3_15</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/978-3-319-56660-3_15" target="_blank" >10.1007/978-3-319-56660-3_15</a>

Result language

angličtina

Original language name

Structure-based virtual screening for novel modulators of human orexin 2 receptor with cloud systems and supercomputers

Original language description

Narcolepsy is a chronic neurologic disease characterized by excessive and inappropriate daytime sleepiness. Its pathophysiology is closely associated with the neuropeptide orexin, the absence of which is now believed to be responsible for most of the symptoms of the disease. Currently, no therapeutics against narcolepsy are available and afflicted patients are treated only symptomatically. Therefore, development of small-molecules able to penetrate into the brain and activate the orexin receptors represents a hopeful way. In this work we describe a computational approach which applies structure-based virtual screening of 1 million ligands to find novel potential modulators of orexin 2 receptor (OX2R). So-called rational computer-aided search for OX2R modulators was performed on a software-as-a-service (SaaS) cloud platform using iDock molecular docking program as a virtual screening engine. The results of the cloud-based calculations with iDock are analyzed and compared with the results of high-throughput flexible molecular docking in AutoDock Vina employing a pleasingly parallelized computation scheme on a peta-flops-scale supercomputer.

Czech name

—

Czech description

—

Type

D - Article in proceedings

CEP classification

—

OECD FORD branch

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

Project

—

Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2017

Confidentiality

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

Article name in the collection

ADVANCED TOPICS IN INTELLIGENT INFORMATION AND DATABASE SYSTEMS

ISBN

978-3-319-56660-3

ISSN

1860-949X

e-ISSN

neuvedeno

Number of pages

11

Pages from-to

161-171

Publisher name

Springer

Place of publication

Cham

Event location

Kanazawa

Event date

Apr 3, 2017

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

000405324000015