GREE-VS: A Grid-based Remote Execution Environment System for Virtual Screening

2009 ◽  
Author(s):  
Minghe Piao ◽  
Sang Boem Lim ◽  
Jong Hyun Lee
Keyword(s):  
Virtual Screening ◽  
Remote Execution ◽  
Execution Environment ◽  
Grid Based

scholarly journals Uma abordagem sensível a contexto para tomada de decisão de offloading de processamento

2020 ◽  
Author(s):  
Pedro Paiva Alves ◽  
Paulo A. L. Rêgo ◽  
Fernando A. M. Trinta
Keyword(s):  
Remote Execution ◽  
Execution Environment

As aplicações para dispositivos móveis tem evoluído possibilitando a realização das mais diversas atividades. Para auxiliar os dispositivos, a técnica de offloading computacional tem sido utilizada para migrar tarefas para servidores em nuvem com poder de processamento superior ou maior capacidade energética. Entretanto, quando indisponível tal infraestrutura ou quando a latência da comunicação é um empecilho para a execução do offloading, uma estratégia que pode ser utilizada é o offloading para um ambiente remoto de execução (do inglês, remote execution environment - REE), que pode ser inclusive outros dispositivos móveis próximos. A escolha de um REE é um processo complexo, pois a heterogeneidade dos dispositivos interfere no tempo de conclusão das tarefas migradas. Este trabalho apresenta um método para selecionar um REE que considera o contexto do usuário. Para validar a solução desenvolvida, uma arquitetura de software foi projetada e implementada, e experimentos foram executados.

scholarly journals Scavenger - Mobile Remote Execution

2008 ◽  
Vol 37 (587) ◽  
Author(s):  
Mads Darø Kristensen
Keyword(s):  
Programming Language ◽  
Service Discovery ◽  
Mobile Service ◽  
Mobile Code ◽  
Remote Execution ◽  
Security Models ◽  
Mobile Code Security ◽  
Code Security ◽  
Execution Environment ◽  
Python Programming

<p>This report describes the design and implementation of a mobile, peerto- peer, remote execution system called Scavenger. A peer running Scavenger is capable of automatically discovering available, unused computing resources in its vicinity, and, by means of mobile code, utilising these resources to its own good.<br />Designing a system such as Scavenger a number of challenges are raised. In this report only the two main challenges are presented: service discovery and mobile code security.<br />Service discovery in a fixed network is a well-documented process, but mobile service discovery is less so. Scavenger assumes nothing about its operating environment—it may be executing services on stationary as well as mobile peers—and it therefore needs a highly flexible service discovery protocol.</p><p>When working with mobile code, security becomes paramount since peers are executing unknown (and thus untrusted) code. Scavenger uses the Python programming language for its mobile code, and Python does not, like for example Java, have any built-in security models that enable the user to sandbox a Python process. When using such an ”insecure” programming language in a mobile code setting, other means of securing the code must be employed. This report describes the development of such a safe execution environment where mobile Python may be executed in a secure manner.</p>

Discovery of Antibacterial Agents Inhibiting the Energy-Coupling Factor (ECF) Transporters by Structure-Based Virtual Screening

2020 ◽  
Author(s):  
Eleonora Diamanti ◽  
Inda Setyawati ◽  
Spyridon Bousis ◽  
leticia mojas ◽  
lotteke Swier ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Antibacterial Agents ◽  
Antimicrobial Agents ◽  
Energy Coupling ◽  
Coupling Factor ◽  
Design Synthesis ◽  
Screening Design ◽  
Starting Point ◽  
Wide Range ◽  
Vitamin Uptake

Here, we report on the virtual screening, design, synthesis and structure–activity relationships (SARs) of the first class of selective, antibacterial agents against the energy-coupling factor (ECF) transporters. The ECF transporters are a family of transmembrane proteins involved in the uptake of vitamins in a wide range of bacteria. Inhibition of the activity of these proteins could reduce the viability of pathogens that depend on vitamin uptake. Because of their central role in the metabolism of bacteria and their absence in humans, ECF transporters are novel potential antimicrobial targets to tackle infection. The hit compound’s metabolic and plasma stability, the potency (20, MIC Streptococcus pneumoniae = 2 µg/mL), the absence of cytotoxicity and a lack of resistance development under the conditions tested here suggest that this scaffold may represent a promising starting point for the development of novel antimicrobial agents with an unprecedented mechanism of action.<br>

Dose COVID-19 Uncovered a New Feature of Metronidazole Drug?

2020 ◽  
Author(s):  
Mohammad Seyedhamzeh ◽  
Bahareh Farasati Far ◽  
Mehdi Shafiee Ardestani ◽  
Shahrzad Javanshir ◽  
Fatemeh Aliabadi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Active Sites ◽  
Initial Plasma ◽  
New Feature ◽  
Metronidazole Benzoate ◽  
Global Health Problem ◽  
A Current ◽  
Pro Inflammatory Cytokines

Studies of coronavirus disease 2019 (COVID-19) as a current global health problem shown the initial plasma levels of most pro-inflammatory cytokines increased during the infection, which leads to patient countless complications. Previous studies also demonstrated that the metronidazole (MTZ) administration reduced related cytokines and improved treatment in patients. However, the effect of this drug on cytokines has not been determined. In the present study, the interaction of MTZ with cytokines was investigated using molecular docking as one of the principal methods in drug discovery and design. According to the obtained results, the IL12-metronidazole complex is more stable than other cytokines, and an increase in the surface and volume leads to prevent to bind to receptors. Moreover, ligand-based virtual screening of several libraries showed metronidazole phosphate, metronidazole benzoate, 1-[1-(2-Hydroxyethyl)-5- nitroimidazol-2-yl]-N-methylmethanimine oxide, acyclovir, and tetrahydrobiopterin (THB or BH4) like MTZ by changing the surface and volume prevents binding IL-12 to the receptor. Finally, the inhibition of the active sites of IL-12 occurred by modifying the position of the methyl and hydroxyl functional groups in MTZ. <br>

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