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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 Mar 23 2022
Journal Name
Journal Of Educational And Psychological Researches
The effectiveness of a teaching program based on the McCarthy Model (4MAT) in developing creative writing skills and reflective thinking among university students
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The aim of this study was to determine the effect on using the McCarthy Model (4MAT) for developing creative writing skills and reflective thinking among undergraduate students. The quasi-experimental approach was adopted. And, in order to achieve the study objective, the educational content of Teaching Ethics (Approach 401), for the plan for the primary grades teacher preparation program  was dealt with by using a teaching program based on the McCarthy Model (4MAT) was used.

The study which was done had been based on the academic achievement test for creative writing skills, and the reflective thinking test. The validity and reliability of the study tools were also confirmed. The study was applied to a sample consisting of

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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
Sat Dec 01 2018
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
" Measuring the competitive performance of the National Insurance Company and some of its branches using the Revealed comparative advantage index RCAI "
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The research dealt with the subject of measuring the competitive performance of the National Insurance Company and some of its branches (Basra, Ninwa, Kirkuk and Babil), Depending on the Revenue Growth Index at the activity level, and the Revealed Comparative Advantage Index RCAIAt the branch level,To measure the competitiveness of the company And some branches, As the problem of research in the lack of adoption by some companies in the insurance service sector on scientific indicators to measure their competitive performance, The aims of the research is to measure the competitiveness of the National Insurance Company, as well as the competitiveness of its branches according to the scientific method, One of the main Conclusions of the re

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Publication Date
Wed Jan 12 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn: 1683 - 3597 , E-issn : 2521 - 3512)
A Pharmacoeconomics Study for Anticoagulants used for Hospitalized COVID-19 Patients in Al-Najaf Al-Ashraf city –Iraq(Conference Paper )#
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Abstract Background: The novel coronavirus 2 (SARS?CoV?2) pandemic is a pulmonary disease, which leads to cardiac, hematologic, and renal complications. Anticoagulants are used for COVID-19 infected patients because the infection increases the risk of thrombosis. The world health organization (WHO), recommend prophylaxis dose of anticoagulants: (Enoxaparin or unfractionated Heparin for hospitalized patients with COVID-19 disease. This has created an urgent need to identify effective medications for COVID-19 prevention and treatment. The value of COVID-19 treatments is affected by cost-effectiveness analysis (CEA) to inform relative value and how to best maximize social welfare through evidence-based pricing decisions. O

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Publication Date
Wed Jan 12 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
A Pharmacoeconomics Study for Anticoagulants used for Hospitalized COVID-19 Patients in Al-Najaf Al-Ashraf city –Iraq(Conference Paper )#
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Abstract

Background: The novel coronavirus 2 (SARS?CoV?2) pandemic is a pulmonary disease, which leads to cardiac, hematologic, and renal complications. Anticoagulants are used for COVID-19 infected patients because the infection increases the risk of thrombosis. The world health organization (WHO), recommend prophylaxis dose of anticoagulants: (Enoxaparin or unfractionated Heparin for hospitalized patients with COVID-19 disease. This has created an urgent need to identify effective medications for COVID-19 prevention and treatment. The value of COVID-19 treatments is affected by cost-effectiveness analysis (CEA) to inform relative value and how to best maximize social welfare through eviden

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Publication Date
Sun Oct 02 2016
Journal Name
Journal Of Educational And Psychological Researches
Teaching Problems facing the first three class teachers in the city of Buraimi
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The present study aimed to identify teaching problems which facing the teachers for first three grades classes, and if these problems different according to some variables teacher qualification, experience period, class grade). The study sample consist of (137 )

 female teachers who teach the first three grades in Braimy city in Oman, teachers spread in five government schools. Both researchers developed questionnaire to measure problems faced by the mentioned teachers, consist of 50 questions distributed into 4 dimensions (teacher, students, the curriculum, the evaluations), Also researchers checked questionnaire validity and stability. The results indicate to: The most common probl

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Publication Date
Mon Jan 01 2024
Journal Name
Communications In Mathematical Biology And Neuroscience
The contribution of amensalism and parasitism in the three-species ecological system's dynamic
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Publication Date
Mon Oct 22 2018
Journal Name
Journal Of Economics And Administrative Sciences
Measuring and analyzing the relationship between the fiscal policy indicators and the bank stability index in Iraq for the period 2010-2016 using the ARDL model.
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The importance of this research is to clarify the nature and the relationship between the indicators of financial policy and banking stability in Iraq, as well as to find a composite index reflects the state of banking stability in Iraq in order to provide an appropriate means to help policymakers in making appropriate decisions before the occurrence of financial crises.

     Hence, the problem of research is that the fiscal policy has implications for the macro economy and does not rule out its impact on banking stability. Moreover, the central bank does not possess a single indicator that reflects the stability of the banking system, rather than the scattered indicators that depend o

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Publication Date
Tue Feb 17 2026
Journal Name
Al Kut Journal Of Economics And Administrative Sciences
Use of the Bootstrap in the logistic regression model for Breast cancer disease
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The logistic regression model is one of the oldest and most common of the regression models, and it is known as one of the statistical methods used to describe and estimate the relationship between a dependent random variable and explanatory random variables. Several methods are used to estimate this model, including the bootstrap method, which is one of the estimation methods that depend on the principle of sampling with return, and is represented by a sample reshaping that includes (n) of the elements drawn by randomly returning from (N) from the original data, It is a computational method used to determine the measure of accuracy to estimate the statistics, and for this reason, this method was used to find more accurate estimates. The ma

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Publication Date
Sat Dec 31 2022
Journal Name
Journal Of Economics And Administrative Sciences
An Evaluation of Environmental Performance According to The International Standard (ISO14001: 2015) in a Field East of Baghdad / A Case Study in the Midline Oil Company
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EMS in accordance with ISO 14001: 2015 is considered an entry point to reduce environmental impacts, especially the effects resulting from the oil industry, which is the main source of environmental pollution and waste of natural resources, since the second revision of the standard took place in September 2015. The problem of the research was manifested in the weakness in understanding the correct guidelines that must be followed in order to obtain and maintain the standard. The purpose of this research was to give a general picture of what is behind ISO14001:2015 and how it is possible to create a comprehensive base for understanding its application by seeking the gap between the actually achieved reality, standards requirements

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