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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
Wed Jul 01 2015
Journal Name
Political Sciences Journal
The concept of ethnicity in contemporary American political thought Jerry Mueller, a model ...
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الخلاصة

تشير نظريات علم اجتماع المعرفة الى ان ظهور مفهوم معين او سقوطه لايتم بمحض الصدفة، بل نتيجة تفاعل مجموعة من العوامل الثقافية والسياسية وحتى الاقتصادية ومن هنا فأن ظهور مفهوم الاثنية كان محصلة عوامل كثيرة خصوصاً بعد ان اصبح موضوع الاثنية في العقود الاخيرة من القرن الماضي وبداية القرن الواحد والعشرين محور نقاش رئيس في ميدان البحث الاجتماعي والسياسي، ليس في

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Publication Date
Thu Oct 01 2020
Journal Name
Journal Of Engineering
Developing a Model to Estimate the Productivity of Ready Mixed Concrete Batch Plant
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Productivity estimating of ready mixed concrete batch plant is an essential tool for the successful completion of the construction process. It is defined as the output of the system per unit of time. Usually, the actual productivity values of construction equipment in the site are not consistent with the nominal ones. Therefore, it is necessary to make a comprehensive evaluation of the nominal productivity of equipment concerning the effected factors and then re-evaluate them according to the actual values.

In this paper, the forecasting system was employed is an Artificial Intelligence technique (AI). It is represented by Artificial Neural Network (ANN) to establish the predicted model to estimate wet ready mixe

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Publication Date
Mon Jan 02 2017
Journal Name
Journal Of Educational And Psychological Researches
Toward a theoretical model of the terrorist personality and differentiation from psychopathic personality
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The current theoretical research targeted to construct a model of terrorist personality and its differentiation from psychopathic personality . Several assumptions or theories of perspectives of psychopathic personality have been compared with the terrorist personality studies that concerned . The suggested theoretical  model is interrupting the terrorist personality . The conclusions , discussions are mentioned. Finally, recommendation is suggested .

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Social Medical Care for the Deformed Children: A Field Study in Baghdad City
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The Child is the first sedum for the human society performing, and we deal in our
research to explain the nature of the mutual relations in between the form and the medicine
social caring foundation. So the motherhood and the childhood nowadays become the most
dedicated in the researchers works, whom interesting in the social affairs, and that whom
work in the medicine field as scientists.
So the child is the future man and must be in wright body construction that need to great
care and interest to make him wright mind through capability of performing anything support
to him.
In our research we deal with the main factors in which lead to infect the child by the
creative malfunction, like the environmental and m

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
Popular naming for goods and materials in the Iraqi slang "A Semantic Study"
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The current research is concerned with the prices of Goods and materials in the Iraqi slang a descriptive, lexicographic , and semantic study expressing the meanings of these names and their positions , as well as expressing the imaginations of Human mind , the popular mind in describing these goods with evaluating them besides the semantic of each word accordingly
The current research is divided into two parts , the first part is consisted of Vocalizations" words" That are arisen through cognitive naming that concentrate on the mental imaginations for the most important and sensitive such as colors , taste , shapes and forms impacts of Goods and materials according to users' ' taste for those words , on other hand, the second part of

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Publication Date
Wed Jul 01 2015
Journal Name
Al–bahith Al–a'alami
Methods of Arab TV Programs Production
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This research investigates the methods of producing Investigative Arabic Television Programs that are able to prove its existence during a short period of time as a form of Television programs on Arab satellite channels growing in number and varied in content. The research aims to present qualitative and quantitative descriptions of the methods used in tackling the topics discussed in the program, and knowing whether they satisfy the conditions and scientific foundations for the research, investigation, analysis, and interpretation. The researcher uses the survey method and uses the tool of content analysis including a set of methodological steps that seek to discover the implied meaning of the research sample represented by the program

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Numerical simulation to the effect of applying rationing system on the stability of the Earth canal: Birmana canal in Iraq as a case study
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Abstract<p>Extreme conditions will cause the water level of high fill canal segment to change suddenly, which will affect the velocity and pore pressure of the slope. A 9 km irrigation earth canal in the city of Alsyahy, 15 km away from Al-Hilla city, and branching off from the left side of Shatt Al-Hilla at 57 km, was studied. The aim of this work is to study and analyze the effect of rationing system on the Birmana earthen canal during rapid drawdown case. Finite element modeling with Geo-Studio software was used in the present study to analyze the combined seepage and slope stability for three cycles. The resulting minimum safety factor obtained from the analysis using the saturated and</p> ... Show More
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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
A New Model Design for Combating COVID -19 Pandemic Based on SVM and CNN Approaches
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       In the current worldwide health crisis produced by coronavirus disease (COVID-19), researchers and medical specialists began looking for new ways to tackle the epidemic. According to recent studies, Machine Learning (ML) has been effectively deployed in the health sector. Medical imaging sources (radiography and computed tomography) have aided in the development of artificial intelligence(AI) strategies to tackle the coronavirus outbreak. As a result, a classical machine learning approach for coronavirus detection from      Computerized Tomography (CT) images was developed. In this study, the convolutional neural network (CNN) model for feature extraction and support vector machine (SVM) for the classification of axial

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Publication Date
Wed Feb 20 2019
Journal Name
Political Sciences Journal
US policy toward the political movement in the Arab countries Egypt a model
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The whole world and the Arab world, especially an important part of this international system, is undergoing a radical transformation at all levels. This mosaic of political, economic, social and military relations and alliances, whether based on the special interests of the major Powers or on the basis of mutual interests, The major transformations to social, economic, political and military conflict and these transformations still bear more surprises, at all levels, nothing remains constant, all changed, relations changed and alliances changed and loyalties fell and the principles of the M changed and the spectacular imperial economies collapsed and the will of the masses was no longer fixed.

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Publication Date
Thu Dec 01 2022
Journal Name
Al-khwarizmi Engineering Journa
Comparative Study between Activated Carbon and Charcoal for the Development of Latent Fingerprints on Nonporous Surfaces
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For criminal investigations, fingerprints remain the most reliable form of personal identification despite developments in other fields like DNA profiling. The objective of this work is to compare the performance of both commercial charcoal and activated carbon powder derived from the Alhagi plant to reveal latent fingerprints from different non-porous surfaces (cardboard, plain glass, aluminum foil sheet, China Dish, Plastic, and Switch). The effect of three variables on activated carbon production was investigated. These variables were the impregnation ratio (the weight ratio of KOH: dried raw material), the activation temperature, and the activation time. The effect factors were investigated using Central Composite Design (CCD) softwa

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