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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
Tue Jun 14 2022
Journal Name
Chemical Papers
Nile red based dye D–π–A as a promising material for solar cell applications
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A recently reported Nile red (NR) dye conjugated with benzothiadiazole species paves the way for the development of novel organic-based sensitizers used in solar cells whose structures are susceptible to modifications. Thus, six novel NR structures were derived from two previously developed structures in laboratories. In this study, density functional theory (DFT) calculations and time-dependent DFT (TD-DFT) were used to determine the optoelectronic properties of the NR-derived moieties such as absorption spectra. Various linkers were investigated in an attempt to understand the impact of π-linkers on the optoelectronic properties. According to the findings, the presence of furan species led to the planarity of the molecule and a reduction

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Publication Date
Mon Oct 06 2025
Journal Name
International Journal Of Innovative Research And Scientific Studies
The requirements of total quality management and the determinants of its application in private Iraqi press institutions: Al-zaman newspaper as a model
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This study investigates the requirements of total quality management (TQM) and the determinants affecting its application in Al-Zaman newspaper, one of Iraq’s leading private press institutions. The research employed a survey methodology, using a structured questionnaire administered to 30 participants representing journalistic, administrative, and technical staff. Five TQM dimensions, each measured through four indicators, were assessed to capture the perceptions of employees regarding the availability and effectiveness of quality practices. Data were analyzed using the Statistical Package for the Social Sciences (SPSS). The results revealed that while senior management at Al-Zaman demonstrates formal support for TQM, there is a

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Publication Date
Sat Jan 01 2022
Journal Name
Revista Iberoamericana De Psicologia Del Ejercicio Y El Deporte
THE EFFECT OF A PROPOSED TRAINING PROGRAM USING INTERMITTENT TRAINING TO DEVELOP SOME PHYSICAL AND BIO-KINEMATIC VARIABLES AND ACCURACY OF THE JUMP SPIKE SERVE SKILL IN VOLLEYBALL
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The purpose of this paper is to identifying the values of some physical and Bio- Kinematic variables during the performance of the jump spike serve skill, and identifying the effect of the proposed training program using intermittent training to develop some physical and Bio- Kinematic variables and accuracy of the jump spike serve skill among the research sample. The experimental method was used and the research was conducted on a deliberately chosen sample of the players of the Army Club, who were primarily advanced in volleyball, and the number of the sample was (10) players. The conclusions were reached that the proposed training program using intermittent training has a positive effect on some of the physical and Bio- Kinematic variabl

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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
Thu Jan 01 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
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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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 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 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
Wed Sep 30 2009
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
A Study of Forward Osmosis Using Various Drawing Agent
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This research was aimed to study the osmotic efficiency of the draw solutions and the factors affecting the performance of forward osmosis process : The draw solutions used were magnesium sulfate hydrate (MgSO4.7H2O) pojtassium chloride (KCL), calcium chloride (CaCl2) and ammonium bicarbonate (NH4HCO3). It was found that water flux increases with increasing draw solution concentration, and feed solution flow rate and decreases with increasing draw solution flow rate and feed solution concentration. And also found that the efficiency of the draw solutions is in the following order:

CaCl2> KCI > NH4HCO3> MgSO4.7H

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