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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
Sat Mar 02 2024
Journal Name
International Development Planning Review
EXTRAPOLATION OF THE MACHINE AND ITS EFFICIENCY IN DEVELOPING THE SKILL PERFORMANCE AND ACCURACY OF DRIBBLING IN YOUTH FOOTBALL
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Relying on modern work strategies, such as adopting scientific inductions, consolidates the information in the learner’s memory, develops the skill work of the football player, and raises the efficiency of their motor abilities. From this standpoint, the researcher, who is a teacher at the University of Baghdad, College of Physical Education and Sports Sciences, and follows most of the sports club teams in youth football, believes that there must be From extrapolations through the machine and employing it in the field to serve the skill aspect and benefit from scientific technology in development and making it a useful tool to serve the sports field in football, as the goal of the research was the efficiency of machine extrapolation in de

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Publication Date
Sat Jun 18 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Factors Impacting Hypertension Awareness among Hypertensive Population: A Quantitative Study in a Tertiary Care Hospital in Malaysia
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 There are obstacles to high levels of hypertension awareness that are embedded in gender, income and lifestyle habits which need to be addressed leading to high levels of undiagnosed and uncontrolled hypertension. This study aimed to explore the various factors which affect hypertension awareness among a hypertensive population in a tertiary care hospital.

 A quantitative study was conducted among hypertensive patients at a tertiary care hospital in Selangor, Malaysia. A validated and translated questionnaire was utilised as a data collection tool. Descriptive and inferential statistical analysis was done using SPSS version 25.

A thousand participants (female n=621, male n= 379) were recruited, and their

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
The extent of adopting a number of green processing chain management activities in industrial companies An analytical study behind a sample of workers in Kirkuk Cement Factory
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The research is based on the basic idea that companies today are moving towards a new trend towards protecting the environment coupled with the increasing wareness of the pollution damage caused by these companies due to their operations and activities in the environment. The two main reasons that led the researchers to choose this subject is the need to adapt the companies themselves in response to successive developments, The great development was that companies moved from the sole economic responsibility of the business to social responsibility by emphasizing socially responsible profit. The problem of research is the knowledge of the availability of the dimensions of the green processing series in Kirkuk Cement Factory The re

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Publication Date
Fri Jan 01 2021
Journal Name
Webology
The role of change management in achieving competetive advantage a case study in diyala state company
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The research aims to test the correlation relationships between wise leadership, and the business model, and to demonstrate its influence (wise leadership) on the business model. Therefore, two main hypotheses were put forward. The research was applied to a sample consisting of (87) managers and deputy managers, some of them are members on the board of directors of the researched company. The questionnaire was adopted as a basic tool for collecting data, in addition to personal interviews. A number of statistical methods were used to analyze the data and obtain results. The researcher showed a set of results, including: There is a significant correlation between wise leadership and business model. There is an influence of wise leadership on

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Publication Date
Sun Jun 01 2008
Journal Name
Baghdad Science Journal
Laboratory study on the effects of nutrient enrichment on a phytoplankton population in Sawa Lake, Iraq
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Nutrient enrichment of Sawa lake water was made using different nitrogen and phosphorus concentrations during autumn and spring at three stations. Different concentrations of nitrogen, phosphorus and N: P ratios were used to test variations in phytoplankton population dynamics. Nitrogen at a concentration of 25 µmole.l-1 and N: P ratio of 10:1 gave highest phytoplankton cell number at all stations and seasons. A total of 64 algal taxa dominated by Bacillariophyceae followed by Cyanophyceae and Chlorophyceae were identified. The values of Shannon index of diversity were more than one in the studied stations.

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Publication Date
Sat Feb 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Revealing the potentials of 3D modelling techniques; a comparison study towards data fusion from hybrid sensors
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Abstract<p>The vast advantages of 3D modelling industry have urged competitors to improve capturing techniques and processing pipelines towards minimizing labour requirements, saving time and reducing project risk. When it comes to digital 3D documentary and conserving projects, laser scanning and photogrammetry are compared to choose between the two. Since both techniques have pros and cons, this paper approaches the potential issues of individual techniques in terms of time, budget, accuracy, density, methodology and ease to use. Terrestrial laser scanner and close-range photogrammetry are tested to document a unique invaluable artefact (Lady of Hatra) located in Iraq for future data fusion sc</p> ... Show More
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Publication Date
Sat Dec 31 2022
Journal Name
Journal Of Economics And Administrative Sciences
The Effect of Workplace Respect on Employee Performance: A Survey Study in Abu Ghraib Dairy Factory
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This paper aims to explain the effect of workplace respect on employee performance at Abu Ghraib Dairy Factory (AGDF). For achieving the research aim, the analytical and descriptive approach was chosen using a questionnaire tool for collecting data.  It covers 22 items; ten of them for the workplace respect variable and twelve items for the employee performance variable. The research population involved human resources who work at AGDF in Baghdad within two administrative levels (top and middle). We conducted a purposive stratified sample approach. It was distributed 70 questionnaire forms, and 65 forms were received. However, six of them had missing data and did not include in the final data analysis. The main results are t

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Publication Date
Fri Jun 30 2023
Journal Name
College Of Islamic Sciences
The strategy of applying quality indicators to educational outcomes according to market requirements - a fundamental study
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A research study in which a methodology for quality indicators that can be adopted to evaluate the educational process in educational institutions within a specific strategy helps individuals in charge of educational education to make appropriate decisions based on accurate and properly approved plans to achieve successful outcomes.

These indicators can be used to judge the quality of educational institutions in order to improve, improve and develop them. This study has concluded the necessity of putting quality into actual application in order to benefit from it in evaluating the future action of Iraqi educational institutions.

The external changes brought about by technology and family life have made the

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Publication Date
Sun Sep 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Determination of Corrosion Parameters for a Cathodic Reaction Complicated by IR Drop Effect in a Flow System
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Publication Date
Mon Jul 01 2013
Journal Name
2013 35th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society (embc)
Protocol for site selection and movement assessment for the myoelectric control of a multi-functional upper-limb prosthesis
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