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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 Jan 01 2013
Journal Name
Journal Of Geochemical Exploration
Geochemical exploration using surveys of spring water, hydrocarbon and gas seepage, and geobotany for determining the surface extension of Abu-Jir Fault Zone in Iraq: A new way for determining geometrical shapes of computational simulation models
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Publication Date
Thu Jan 30 2025
Journal Name
Iraqi Journal Of Science
Development of A New Colorimetric-Flow System Approach for The Determination of Cefotaxime Sodium in Pharmaceutical Formulations
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     A new colorimetric-flow injection method has been developed and validated for the detection of Cefotaxime sodium in pharmaceutical formulations. This method stands out for its rapid and sensitive nature. The formation of a brown-colored complex between Cefotaxime sodium and the Biuret reagent in a highly alkaline environment serves as the basis for the detection. The intensity of this colored complex is measured using a custom-built Continuous Flow Injection Analyzer, enabling accurate quantification of Cefotaxime sodium. Optimization studies of the chemical and physical parameters such as dilution of Biuret reagent, effect of the medium basicity, flow rate, sample loop and others have been investigated. The calibration gra

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Publication Date
Sat Apr 12 2025
Journal Name
Mustansiriyah Journal Of Sports Science
A Review of the Use of Artificial Intelligence Algorithms for Predicting Injuries and Performance in Football Players
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The purpose of this study is to investigate the research on artificial intelligence algorithms in football, specifically in relation to player performance prediction and injury prevention. To accomplish this goal, scholarly resources including Google Scholar, ResearchGate, Springer, and Scopus were used to provide a systematic examination of research done during the last ten years (2015–2025). Through a systematic procedure that included data collection, study selection based on predetermined criteria, categorisation based on AI applications in football, and assessment of major research problems, trends, and prospects, almost fifty papers were found and analysed. Summarising AI applications in football for performance and injury p

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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Geological Journal
Construction of Comprehensive Geological Model for an Iraqi Oil Reservoir
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The paper generates a geological model of a giant Middle East oil reservoir, the model constructed based on the field data of 161 wells. The main aim of the paper was to recognize the value of the reservoir to investigate the feasibility of working on the reservoir modeling prior to the final decision of the investment for further development of this oilfield. Well log, deviation survey, 2D/3D interpreted seismic structural maps, facies, and core test were utilized to construct the developed geological model based on comprehensive interpretation and correlation processes using the PETREL platform. The geological model mainly aims to estimate stock-tank oil initially in place of the reservoir. In addition, three scenarios were applie

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Publication Date
Sat Feb 09 2019
Journal Name
Journal Of The College Of Education For Women
The martial rights and duties (Rights and duties of a woman and a man)
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This research addresses the relevance of men and women and the consequent provisions
such as dowry and alimony ... Of the like, marriage is to organize links masculinity and
femininity any sexual meeting between men and women a special system that must be
produces reproduction him and alone, which gets its reproduction in human kind, and has no
family and on the basis of private life is being organized.
The importance of the topic see Islam has urged marriage and forbade celibacy, and ensure
that the Lord of Glory Almighty married subsidy nor the origin of the differences between
men and women in money or workmanship or blue-chip Every Muslim inept any Muslim and
every Muslim efficient for any Muslim.
The impor

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Publication Date
Sat Mar 01 2014
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The use of technology review and evaluate programs PERT to improve the cost method on the basis of activity: بحث تطبيقي في الشركة العامة للصناعات النسيجية /واسط
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Suffer most of the industrial sector companies from high Kperfi magnitude of the costs of industrial indirect, lack of equitable distribution of these costs on the objectives of cost, increased competition, and the lack of proper planning in line and changes faced by the industrial sector (general) and sample (private), as well as the difficulty in re- directing efforts to improve profitability and in-depth analysis of activities, and to identify untapped resource activities, then link these activities to the final products  The research aims to apply the technology review and evaluate programs with the method (ABC) through the application stages of planning, scheduling and control and a comparison to get to the products of dev

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Publication Date
Fri Jun 30 2023
Journal Name
حوليات أداب عين شمس
Peace building in Multiple Communities: South Africa is a case study
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المستخلص [English] Peace-building is a science that has its foundations and needs mechanisms, components, studies and plans based on the needs of the parties responsible for achieving peace and meeting the necessary needs of conflict societies, as it has become a goal sought by many local and regional actors and parties. The State of South Africa has realized this fact and has devoted space in its conception and planning to addressing the issues of conflict and war within the framework of its unitary work.Since security and stability in general seek to create peaceful and legal means through which existing problems can be expressed and addressed. The differences have varied to build peace and create cooperation between groups and th

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Publication Date
Wed Mar 30 2022
Journal Name
Nasaq Journal
Lingual Sovereignty: Chinua Achebe’s Novel Things Fall Apart A Postcolonial Study
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The discourse surrounding lingual sovereignty within the African postcolonial context is profoundly intertwined with the fabric of cultural identity and self-determination. Language serves not merely as a conduit for communication but as a repository for a people's collective consciousness, encapsulating their traditions, thoughts, and perspectives. In the realm of postcolonial literature, this dialogue often grapples with the paradox of expressing indigenous narratives through the linguistic tools of former colonizers. Chinua Achebe's seminal work, "Things Fall Apart," exemplifies this conundrum, artfully weaving the orature and culture of Umuofia within the English language. Achebe's choice to write in English—a language imposed upon hi

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Publication Date
Thu Apr 10 2025
Journal Name
University Of Baghdad
Decolonizing Trauma and Cocooning Identity: A Study in Selected Postcolonial Plays
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The concept of decolonization of trauma has intrigued researchers for years due to its prolonged effect on personal and cultural levels. The process of intellectual decolonization involves defensive survival mechanisms, such as cultural rituals using traditional practices, nostalgic dialogues that idealize memories and recollections, and conversations about identity to navigate postcolonial trauma displacement. Symbolic connections evoke strong emotional responses, bridging the gap between the characters‘ physical dislocation and their imaginary homeland. Cocooning identity represents a space where a multidimensional self emerges—one that holds the victim of trauma, the survivor who endures, and the narrator, who constructs an idealized

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Publication Date
Sat Nov 05 2022
Journal Name
Resmilitaris
Job Burnout Among Social Workers in Iraqi society: A Social Study
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There are a number of obstacles in the field of work of social workers that prevent them from performing their full role. Their tasks may sometimes be easy and manageable and at other times they may be difficult and complex, however professional roles are mostly the latter, contribute to the feeling of the inability to provide the work required at the level expected by others. In such cases, the relationship binding specialists to their work is affected negatively and this has devastating effects on the professional process as a whole, including their professional practice. This feeling of helplessness and depletion of energy and effort leads to a state of fatigue and emotional exhaustion that can be defined as job burnout, our study aims t

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