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A Comparative Study for the Accuracy of Three Molecular Docking Programs Using HIV-1 Protease Inhibitors as a Model
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Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzyme. The tested sets are composed of eight receptor-ligand complexes with high resolution crystal structures downloaded from Protein Data Bank website. Molecular dockings were applied between approved HIV-1 protease inhibitors and the HIV-1 protease using AutoDock Vina, 1-Click Docking, and DOCK6. Then, docking poses of the top-ranked solution was realized using UCSF Chimera. Furthermore, Pearson correlation coefficient (r) and coefficient of determination (r2) between the experimental results and the top scored docking results of each program were calculated using Graphpad prism V9.2. After comparing saquinavir top scored binding poses of each docking program with the crystal structure, various conformational changes were observed. Moreover, according to the relative comparison between the top ranked calculated ?Gbinding values against the experimental results, r2 value of AutoDock Vina, 1-Click Docking, and DOCK6 were 0.65, 0.41, and 0.005, respectively. The outcome of this study shows that the top scored binding free energy could not produce the best pose prediction. In addition, AutoDock Vina results have the highest correlation with the experimental results.

 

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Publication Date
Thu Dec 15 2022
Journal Name
Al-academy
Art as a therapy to relieve symptoms of Attention Deficit/Hyperactivity Disorder (ADHD), in children
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The aim of the present study is to evaluate the effectiveness of using Art as therapy to reduce the symptoms of Attention Deficit Hyper Activity Disorder (ADHD), in primary school children.
A clinical approach was used to test the validity of the hypothesis of our study, conducted on two second and fourth-year primary school pupils from Algiers, aged 7 and 9 years respectively.
In addition to the clinical observation and interview, we made use of the "Conners" scale for a (pre and post intervention) ADHD assessment, consisting of a combination of Art media in the form of mosaic works on purposely prepared panels. After 10 therapy sessions, results revealed the effectiveness of Art therapy in reducing ADHD in primary education

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Publication Date
Thu Aug 04 2022
Journal Name
Contemporary Nurse
ICU nurses’ safety performance related to respect for safety and management commitment: A cross-sectional study
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Publication Date
Fri Aug 05 2016
Journal Name
Wireless Communications And Mobile Computing
A comparison study on node clustering techniques used in target tracking WSNs for efficient data aggregation
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Wireless sensor applications are susceptible to energy constraints. Most of the energy is consumed in communication between wireless nodes. Clustering and data aggregation are the two widely used strategies for reducing energy usage and increasing the lifetime of wireless sensor networks. In target tracking applications, large amount of redundant data is produced regularly. Hence, deployment of effective data aggregation schemes is vital to eliminate data redundancy. This work aims to conduct a comparative study of various research approaches that employ clustering techniques for efficiently aggregating data in target tracking applications as selection of an appropriate clustering algorithm may reflect positive results in the data aggregati

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Publication Date
Fri Jan 01 2010
Journal Name
Conference Proceedings
Assessing the accuracy of 'crowdsourced' data and its integration with official spatial data sets
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Publication Date
Tue Oct 23 2018
Journal Name
Journal Of Economics And Administrative Sciences
Compare some wavelet estimators for parameters in the linear regression model with errors follows ARFIMA model.
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The aim of this research is to estimate the parameters of the linear regression model with errors following ARFIMA model by using wavelet method depending on maximum likelihood and approaching general least square as well as ordinary least square. We use the estimators in practical application on real data, which were the monthly data of Inflation and Dollar exchange rate obtained from the (CSO) Central Statistical organization for the period from 1/2005 to 12/2015. The results proved that (WML) was the most reliable and efficient from the other estimators, also the results provide that the changing of fractional difference parameter (d) doesn’t effect on the results.

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Publication Date
Thu Oct 01 2015
Journal Name
Journal Of Educational And Psychological Researches
Early marriage for the minors: a phenomenon of family violence against children
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It is certain that marriage has the favor of the continuity of human kind since the Prophet Adam till now. But this important event is threatened by some justifications which lead to its delay or abandonment. In the West, sexual relations, illegal friendships, and disrespect of marriage sacredness lead to this delay. While the reasons behind the delay of marriage in the Arab world refer to high dowries, women go out to work, and the religious and scientific ignorance of the need and importance of marriage. The problem also differs according to the difference between the rural and urban regions. On one hand, we find that early marriage is a necessity in the rural regions; on the other hand, the delay of marriage is a clear and nat

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Publication Date
Fri Apr 30 2021
Journal Name
Iraqi Journal Of Science
A Genetic Algorithm for Task Allocation Problem in the Internet of Things
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In the last few years, the Internet of Things (IoT) is gaining remarkable attention in both academic and industrial worlds. The main goal of the IoT is laying on describing everyday objects with different capabilities in an interconnected fashion to the Internet to share resources and to carry out the assigned tasks. Most of the IoT objects are heterogeneous in terms of the amount of energy, processing ability, memory storage, etc. However, one of the most important challenges facing the IoT networks is the energy-efficient task allocation. An efficient task allocation protocol in the IoT network should ensure the fair and efficient distribution of resources for all objects to collaborate dynamically with limited energy. The canonic

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Publication Date
Mon Jan 01 2024
Journal Name
Aip Conference Proceedings
The role of road elements in providing a safe environment for pedestrians
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In the years recently city planning projects have been confirmed sustainable high concentration on planning streets and pedestrian paths being the most prominent component of the urban structure in the city and these me and diverse departments link the city’s sectors and serve as a space for economic, service, and social activities. On the other hand, pedestrian traffic is an essential component of the various means of transportation within the city. Suffer cities in the Middle East and Arab cities in particular are neglecting pedestrian paths in the vital urban environment. Vehicle control mechanisms on roads, and changing the uses of pedestrian paths as result of encroaching on the sidewalks designated for pedestrians. Which leads to a

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Publication Date
Sun Dec 12 2010
Journal Name
Journal Of Planner And Development
The effect of pedestrian roads in providing a comfortable environment for humans
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Planning of cities show great attention on streets planning as one of the most structural component foundations for cities, that providing many functional needs and connect parts of the city each other, and work as a commercial and services activities centers. Instead of this highly focused on distributing streets with different streets types such as economical and trading and housing streets. This concerned was only on the dimensions and scales of different types of vehicles and their movement. When scale and dimension and movement of mans were as a second priority in designing and planning streets. Which came's first for traditional streets. The research try to submit some designs guides for planners that contribute in re conce

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Publication Date
Mon Apr 01 2024
Journal Name
Al-kindy College Medical Journal
Radiological Modalities for the Assessment of Fetal Growth Restriction: A Comprehensive Review
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Fetal growth restriction is a significant contributor to fetal morbidity and mortality. In addition, there are heightened maternal risks associated with surgical operations and their accompanying dangers. Monitoring fetal development is a crucial objective of prenatal care and effective methods for early diagnosis of Fetal growth restriction, allowing prompt management and timely intervention to improve the outcomes. Screening for Fetal growth restriction can be achieved via many modalities; it can be medical, biochemical, or radiological. Some recommended combining more than one for better outcomes. Currently, there is inconsistency about the best method of Fetal growth restriction screening.   In this review, a comprehensive

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