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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 Apr 01 2023
Journal Name
Journal Of Applied Hematology
Molecular Alterations in IDH 1/2 Genes among Iraqi Adult Acute Myeloid Leukemia Patients
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BACKGROUND:

The recurrent somatic variations in IDH1/2 genes in AML play imperative roles in epigenetic dysregulation and the pathogenesis of AML, which could be useful prognostic markers for risk stratification.

AIM:

The aim of the study was to detect the frequency of R132 mutations in the IDH1 gene and R140Q mutation in the IDH2 gene with their treatment outcomes.

PATIENTS
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Publication Date
Thu May 21 2026
Journal Name
Mustansiriya Medical Journal
The Pattern Of Skin Diseases Among Kindergarten Children In Baghdad. A Comparative Study Between Two Surveys Five Years Apart
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Publication Date
Thu May 12 2011
Journal Name
Iraqi Journal Of Medical Science
A comparative study between the side effects of copper intrauterine device in women with non-scarred and scarred uterus
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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
A study of adsorption isotherms for the removal of herbicide Atlantis WG from aqueous solutions by using Bentonite clay
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The subject of this research involves studying adsorption to removal herbicide Atlantis WG from aqueous solutions by bentonite clay. The equilibrium concentration have been determined spectra photometry by using UV-Vis spectrophotometer. The experimental equilibrium sorption data were analyzed by two widely, Langmuir and Freundlish isotherm models. The Langmuir model gave a better fit than Freundlich model The adsorption amount of (Atlantis WG) increased when the temperature and pH decreased. The thermodynamic parameters like ?G, ?H, and ?S have been calculated from the effect of temperature on adsorption process, is exothermic. The kinetic of adsorption process was studied depending on Lagergren ,Morris ? Weber and Rauschenberg equati

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Publication Date
Thu Sep 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
360 degree reverse feedback / comparative analytical study for a sample of managers and heads of departments in the Central Electricity DepartmentAnd the General Directorate of Water and Sewage
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يسعى البحث إلى الاهتمام بإحدى الوظائف المهمة في إدارة الموارد البشرية وهي تقويم الأداء التي تواجه مجموعة من الانتقادات والآراء السلبية، اذ ظهر في الأّونة الأخيرة أنموذج جديد يمكن إن يتجاوز تلك السلبيات وهو أنموذج التغذية العكسية المتعدد المصادر درجة .وقد حاول الباحثان توظيف هذا المفهوم في اثنتين من المنظمات العامة العراقية هما (دائرة كهرباء الوسط) التابعة لوزارة الكهرباء
و (دائرة الماء والمجاري) ال

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Publication Date
Mon Jul 31 2023
Journal Name
Iraqi Geological Journal
Building of a Static Model for Jeribe Formation in Jambour Oil Field
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The Jeribe Formation, the Jambour oil field, is the major carbonate reservoir from the tertiary reservoirs of the Jambour field in northern Iraq, including faults. Engineers have difficulty organizing carbonate reserves since they are commonly tight and heterogeneous. This research presents a geological model of the Jeribe reservoir based on its facies and reservoir characterization data (Permeability, Porosity, Water Saturation, and Net to Gross). This research studied four wells. The geological model was constructed with the Petrel 2020.3 software. The structural maps were developed using a structural contour map of the top of the Jeribe Formation. A pillar grid model with horizons and layering was designed for each zone. Followin

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Evaluation of a fire safety risk prediction model for an existing building
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Abstract<p>Fire is one of the most critical risks devastating to human life and property. Therefore, humans make different efforts to deal with fire hazards. Many techniques have been developed to assess fire safety risks. One of these methods is to predict the outbreak of a fire in buildings, and although it is hard to predict when a fire will start, it is critical to do so to safeguard human life and property. This research deals with evaluating the safety risks of the existing building in the city of Samawah/Iraq and determining the appropriateness of these buildings in terms of safety from fire hazards. Twelve parameters are certified based on the National Fire Protection Association (NFPA20</p> ... Show More
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Publication Date
Mon Mar 01 2021
Journal Name
Al-khwarizmi Engineering Journal
Building a High Accuracy Transfer Learning-Based Quality Inspection System at Low Costs
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      Products’ quality inspection is an important stage in every production route, in which the quality of the produced goods is estimated and compared with the desired specifications. With traditional inspection, the process rely on manual methods that generates various costs and large time consumption. On the contrary, today’s inspection systems that use modern techniques like computer vision, are more accurate and efficient. However, the amount of work needed to build a computer vision system based on classic techniques is relatively large, due to the issue of manually selecting and extracting features from digital images, which also produces labor costs for the system engineers.       In this research, we pr

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Publication Date
Mon Mar 01 2021
Journal Name
Al-khwarizmi Engineering Journal
Building a High Accuracy Transfer Learning-Based Quality Inspection System at Low Costs
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      Products’ quality inspection is an important stage in every production route, in which the quality of the produced goods is estimated and compared with the desired specifications. With traditional inspection, the process rely on manual methods that generates various costs and large time consumption. On the contrary, today’s inspection systems that use modern techniques like computer vision, are more accurate and efficient. However, the amount of work needed to build a computer vision system based on classic techniques is relatively large, due to the issue of manually selecting and extracting features from digital images, which also produces labor costs for the system engineers.

  &nbsp

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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Educational And Psychological Researches
Teaching skills for Public and Private Schools’ Teachers: comparative study : Teaching skills for Public and Private Schools’ Teachers: comparative study
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Abstract:

The great expansion of teaching skills requires finding ways and methods to help teachers acquire experiences of all kinds. The researcher found in the subject of the teaching skills for teachers in public and private schools a fertile field for conducting a study that enables the measurement of these skills. Thus, the study aims to identify the skills of teaching lessons for teachers, the difference in teaching lesson skills for teachers according to the years of service, the differences in teaching lesson skills for teachers according to the specialized teachers and non-specialized teachers, the differences in teaching lesson skills for teachers according to the public and private school. The

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