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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 May 01 2021
Journal Name
Journal Of Physics: Conference Series
A Parallel Adaptive Genetic Algorithm for Job Shop Scheduling Problem
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Publication Date
Thu Dec 01 2022
Journal Name
International Journal Of Electrical And Computer Engineering (ijece)
A survey on bio-signal analysis for human-robot interaction
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<span lang="EN-US">The use of bio-signals analysis in human-robot interaction is rapidly increasing. There is an urgent demand for it in various applications, including health care, rehabilitation, research, technology, and manufacturing. Despite several state-of-the-art bio-signals analyses in human-robot interaction (HRI) research, it is unclear which one is the best. In this paper, the following topics will be discussed: robotic systems should be given priority in the rehabilitation and aid of amputees and disabled people; second, domains of feature extraction approaches now in use, which are divided into three main sections (time, frequency, and time-frequency). The various domains will be discussed, then a discussion of e

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Publication Date
Fri Jan 01 2021
Journal Name
International Journal Of Drug Delivery Technology
Transethosomes a novel transdermal drug delivery system for antifungal drugs
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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
A Novel Gravity ‎Optimization Algorithm for Extractive Arabic Text Summarization
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An automatic text summarization system mimics how humans summarize by picking the most ‎significant sentences in a source text. However, the complexities of the Arabic language have become ‎challenging to obtain information quickly and effectively. The main disadvantage of the ‎traditional approaches is that they are strictly constrained (especially for the Arabic language) by the ‎accuracy of sentence feature ‎functions, weighting schemes, ‎and similarity calculations. On the other hand, the meta-heuristic search approaches have a feature tha

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Publication Date
Thu Aug 01 2024
Journal Name
Electronics
A Survey: Security Vulnerabilities and Protective Strategies for Graphical Passwords
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As technology advances and develops, the need for strong and simple authentication mechanisms that can help protect data intensifies. The contemporary approach to giving access control is through graphical passwords comprising images, patterns, or graphical items. The objective of this review was to determine the documented security risks that are related to the use of graphical passwords, together with the measures that have been taken to prevent them. The review was intended to present an extensive literature review of the subject matter on graphical password protection and to point toward potential future research directions. Many attacks, such as shoulder surfing attacks, SQL injection attacks, and spyware attacks, can easily ex

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Publication Date
Sun Jun 01 2025
Journal Name
Iop Conference Series: Earth And Environmental Science
A Review on Induced Electro-Fenton Process for Wastewater Treatment
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Abstract<p>Induced EF is among the most important of advanced oxidation processes (AOPs) It was employed to treat different kinds of wastewater. In the present review, the types and mechanism of induced EF were outlined. Parameters affecting this process have been mentioned with details. These are current density, pH, H<sub>2</sub>O<sub>2</sub> concentration, and time. The application of induced electro Fenton in various sectors of industries like textile, petroleum refineries, and pharmaceutical were outlined. The outcomes of this review demonstrate the vital role of induced EF in treatment of wastewater at high efficiency and low cost in contrast with conventional technique</p> ... Show More
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Publication Date
Thu Mar 06 2025
Journal Name
Heat Transfer
Solar‐Powered Humidifiers for Humidification–Dehumidification Desalination Systems: A Review
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ABSTRACT<p>This work explores the advancement and potential of solar‐powered humidification–dehumidification (HDH) desalination systems, addressing the critical challenge of global water scarcity. Emphasizing solar‐powered humidifiers in HDH systems presents an innovative solution per the urgent demand for sustainable freshwater sources utilizing abundant energy resources. This work reviews various humidifier designs, pointing out their crucial role in the efficiency and yield of HDH desalination units and their operational, maintenance, and scaling issues. Key factors, such as design effectiveness, water‐vapor capacity, and material selection, are assessed to understand their impact on the system's ove</p> ... Show More
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Publication Date
Mon Sep 01 2014
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Using Lean Accounting in Simplifying and Modifying Financial Reports (Focus on Value Stream): A practical Study in AL- Hayat Soft Drinks and Mineral Water Company
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With the advent of the globalization, the rapid development in technology and the intensity of competition companies attemptto maintain competition advantages and retain customers. The traditional methods in managerial accounting become irrelevance to achieve the objectives of these companies especially with the rapid changes in modern manufacturing environment .Thus there is a need to new tools in accounting such as lean accounting, which is considered as a costing method that support creating value for the customer by costing the entire value stream, eliminating waste in the accounting process, reduced lead time, improved quality, lowered time delivery and increased available capacity. Using value stream focuses not only on the waste&n

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Publication Date
Mon Jan 28 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The use of IT infrastructure and its impact on the performance of human resources in public universities: A field study at the University of Diyala
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This study aims to identify the impact of using the infrastructure of the Information Technology (IT) on the performance of human resources in the public universities. This process is done by doing research in the size, quality, and efficiency of the performance, also speed of achievement and simplification of procedures. Diyala University was chosen for the diagnosis through the opinions and attitudes of its employees.  Consequently, suggestions that contribute to improve the performance of the employees and thus its overall performance are obtained. Another objective of this study is identifying the human resources which are currently used in academic institutions and educational services systems because the significant role of th

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Publication Date
Fri Aug 19 2022
Journal Name
International Journal Of Health Sciences
A study of the mechanical and electrical activities of the heart and their relationship to the phosphagenic and lactic energy systems of young basketball players
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It was found that there was a significant correlation between all tests of the mechanical and electrical activity of the heart (systolic force FC, stroke volume SV, end-diastolic volume, EF volume, and left ventricular volume during diastole LVDD) with the test of the oxygen-phosphating energy system (Markaria). - As safe (Margaria-Kalamen( It was found that there is a significant correlation between all tests of the mechanical and electrical activity of the heart (myocardial systolic force FC, stroke volume SV, end-diastolic volume EDV, and the percentage of heart pumpingEF blood, and left ventricular volume during diastole (LVDD) with the Lactational Oxygen Energy System Test (Wingate Test 30 Second(

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