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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
Sun Dec 15 2019
Journal Name
Al-academy
Directorial Vision and its Relation to Scenographic Proposal in the Iraqi Theater Show- The Play of Darkness -A Model: رامي سامح زكي
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The increase of the scenographic designer role on account of the character of the director in the Iraqi theater constituted a clear phenomenon that has been manifested in many shows, which necessitated a stance on the nature of this relation and delimiting the work space for each one of them inside the theater show. The research focuses on determining the work relation between the directorial vision and the scenographic proposal in the Iraq theater show. The research is divided into four chapters, the first one addressed the methodological framework, where the research problem was stated in the following question (has the scenographic designer been able through his scenographic proposal to remove the director from his position being the

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Publication Date
Tue Jan 01 2013
Journal Name
Al-mustansiriyah Journal Of Science
Encrypting a Text by Using Affine Cipher and Hiding it in the Colored Image by Using the Quantization stage
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ST Alawi, NA Mustafa, Al-Mustansiriyah Journal of Science, 2013

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Publication Date
Sat Aug 01 2020
Journal Name
Journal Of Water Process Engineering
Humic acid coated sand as a novel sorbent in permeable reactive barrier for environmental remediation of groundwater polluted with copper and cadmium ions
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Plantation of humic acid nanoparticles on the inert sand through simple impregnation to obtain the permeable reactive barrier (PRB) for treating of groundwater contaminated with copper and cadmium ions. The humic acid was extracted from sewage sludge which is byproduct of the wastewater treatment plant; so, this considers an application of sustainable development. Batch tests signified that the coated sand by humic acid (CSHA) had removal efficiencies exceeded 98 % at contact time, sorbent dosage, and initial pH of 1 h, 0.25 g/50 mL and 7, respectively for 10 mg/L initial concentration and 200 rpm agitation speed. Results proved that physicosorption was the predominant mechanism for metals-CSHA interaction because the sorption data followed

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Publication Date
Fri Jan 01 2021
Journal Name
Special Exercises For Offensive Tactical Skills And Their Impact On Developing The Speed And Accuracy Of Some Basic Skills In Youth Football
SPECIAL EXERCISES FOR OFFENSIVE TACTICAL SKILLS AND THEIR IMPACT ON DEVELOPING THE SPEED AND ACCURACY OF SOME BASIC SKILLS IN YOUTH FOOTBALL
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Publication Date
Fri Apr 12 2019
Journal Name
Journal Of Economics And Administrative Sciences
Requirements for the application of quality management in the work of medical laboratories within the standard 15189 "A Case Study at Alawiya Women's and Childbirth Hospital"
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Abstract:

It is essential to provide health care directly or indirectly based on laboratory tests in order of diagnosing diseases. There is an urgent need for the results of such tests to be accurate and reliable. Therefore, the International Organization for Standardization has prepared special standards for medical laboratories to prove their efficiency, presented in standards 15189: 2012. The aim of the research is to determine the possibility of the Al-alwiya Women's Hospital in meeting the requirements of the standards 15189: 2012, which includes administrative requirements consisting of fifteen items and technical requirements consisting of ten items. The research is important because laboratories shou

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Publication Date
Sat Jun 04 2022
Journal Name
Al–bahith Al–a'alami
Motives for public exposure to specialized sports satellite channels and the gratifications achieved from it: A survey study on the public of the city of Baghdad
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Motives for public exposure to specialized sports satellite channels and the gratifications achieved about it - Research presented by (Dr. Dr. Laila Ali Jumaa), Imam Al-Kadhim College (peace be upon him) - Department of Information-2021.

       The research aims to know the extent of public exposure to specialized sports satellite channels, and what gratifications are achieved from them, and to reach scientific results that give an accurate description of exposure, motives and gratifications verified by that exposure, and the research objectives are summarized in the following:

  • Revealing the habits and patterns of public exposure to specialized sports satelli

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Publication Date
Wed Feb 16 2022
Journal Name
Journal Of Economics And Administrative Sciences
Solving Resource Allocation Model by Using Dynamic Optimization Technique for Al-Raji Group Companies for Soft Drinks and Juices
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In this paper, the problem of resource allocation at Al-Raji Company for soft drinks and juices was studied. The company produces several types of tasks to produce juices and soft drinks, which need machines to accomplish these tasks, as it has 6 machines that want to allocate to 4 different tasks to accomplish these tasks. The machines assigned to each task are subject to failure, as these machines are repaired to participate again in the production process. From past records of the company, the probability of failure machines at each task was calculated depending on company data information. Also, the time required for each machine to complete each task was recorded. The aim of this paper is to determine the minimum expected ti

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Publication Date
Mon May 01 2023
Journal Name
Journal Of Molecular Liquids
On the influence of hydrocarbons solvents on the inhibition efficiency of some organic corrosion inhibitors: Theoretical and validation studies
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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
The effect of the activation functions on the classification accuracy of satellite image by artificial neural network
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Publication Date
Sat Jan 31 2026
Journal Name
Al–bahith Al–a'alami
The strategy of Marketable Public Relations Internationally Analytical study of the websites of “ Apple “ and “Samsung “ on the internet: (A research drawn from a Master Degree thesis)
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The international organizations showed their interest in the marketable public relations, with their activities, means and strategies, they play a crucial role in marketing products, services and ideas of the institution. They are considered to be the link between the company and its public, They are responsible for presenting the institution to the public, with honest transmission of the information. This gives a good impression to the institution, in a way the institution and its products become consistent with the needs and interests of the public.  Based on this, the research aims to identify the strategies used by the marketable public relations internationally.  The r

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