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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 Nov 18 2014
Journal Name
Conference: First International Engineering Conference (iec2014)at: Ishik University, Erbil, Krg, Iraq
Visualization of People Attraction from Mobile Phone Trace Database: A Case study on Armada 2008 in French City of Rouen
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The mobile phone is widespread all over the world. This technology is one of the most widespread with more than five billion subscriptions making people describe this interaction system as Wireless Intelligence. Mobile phone networks become the focus of attention of researchers, organizations and governments due to its penetration in all life fields. Analyzing mobile phone traces allows describing human mobility with accuracy as never done before. The main objective in this contribution is to represent the people density in specific regions at specific duration of time according to raw data (mobile phone traces). This type of spatio-temporal data named CDR (Call Data Records), which have properties of the time and spatial indications for th

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Publication Date
Tue Sep 01 2015
Journal Name
Journal Of Engineering
Experimental Study on the Effect of Using Metallic Brushes on the Charging and Discharging Time of Thermal Energy Storage Unit
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Phase change materials are known to be good in use in latent heat thermal energy storage (LHTES) systems, but one of their drawbacks is the slow melting and solidification processes. So that, in this work, enhancing heat transfer of phase change material is studied experimentally for in charging and discharging processes by the addition of high thermal conductive material such as copper in the form of brushes, which were added in both PCM and air sides. The additions of brushes have been carried out with different void fractions (97%, 94% and 90%) and the effect of four different air velocities was tested. The results indicate that the minimum brush void fraction gave the maximum heat transfer in PCM and reduced the time

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Publication Date
Sun Oct 19 2025
Journal Name
Lecture Notes In Networks And Systems
The Effect of Skill and Physical Exercises Using Smart Virtual Reality for Volleyball Players
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Publication Date
Sat May 09 2015
Journal Name
International Journal Of Innovations In Scientific Engineering
USING ARTIFICIAL NEURAL NETWORK TECHNIQUE FOR THE ESTIMATION OF CD CONCENTRATION IN CONTAMINATED SOILS
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The aim of this paper is to design artificial neural network as an alternative accurate tool to estimate concentration of Cadmium in contaminated soils for any depth and time. First, fifty soil samples were harvested from a phytoremediated contaminated site located in Qanat Aljaeesh in Baghdad city in Iraq. Second, a series of measurements were performed on the soil samples. The inputs are the soil depth, the time, and the soil parameters but the output is the concentration of Cu in the soil for depth x and time t. Third, design an ANN and its performance was evaluated using a test data set and then applied to estimate the concentration of Cadmium. The performance of the ANN technique was compared with the traditional laboratory inspecting

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Publication Date
Sun Oct 19 2025
Journal Name
Lecture Notes In Networks And Systems
The Effect of Skill and Physical Exercises Using Smart Virtual Reality for Volleyball Players
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Publication Date
Mon Oct 06 2025
Journal Name
Journal Of Sport Biomechanics
Effects of an Integrated Balance and Muscle Tension Control Training Program on Kinematic Variables and Defensive Accuracy in Volleyball Players
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Objective This study aims to investigate the impact of integrated training on kinematics variables and defensive accuracy in volleyball, focusing on enhancing balance and muscle tension control through proprioceptive neuromuscular facilitation (PNF) exercises. Methods The sample consisted of 14 male volleyball athletes from the first volleyball league of Al-Jaish Sports Club were divided into experimental (n=7) and control group (n=7). In the pre- and post-intervention periods, dynamic balance, muscle tension control and kinematic variables (during a lateral reaching task) as well as defensive performance accuracy upon fatigue onset of recoil laser strikes were assessed. Exposure the intervention program was carried out for six weeks, and t

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Publication Date
Sat Mar 01 2014
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Activating Financial Performance Measures On The Basis Of Value And Its Reflection On Companies Performance Under The Governance: An Applied Study On A sample Of Companies Listed In the Iraqi Stock Exchange
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Increased attention to corporate governance with the increasing need for investors and other parties in the Iraqi market for securities of the information credible and confidence and greater transparency in the disclosure as well as the systems of governance lead to raise the value of the company and that by reducing the cost of capital and reduce the cost of financing, as well as that there are indications modern measurement can be adopted by the Iraqi market for securities for the purpose of evaluating the performance of listed companies and then raise their value.

   The research problem is that there is no framework or structure of the legal and local rules for the application of corporate governance in Iraq obliges

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
"Acquired organizational immune and its impact on the application of knowledge management strategies" Analytical study of the opinions of a sample of Lecturer staff at the Technical College of Engineering and the Technical Institute of Amara
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             The present study aims to reveal the extent of the influence of the acquired organizational immune through its dimensions (organizational vaccination, organizational learning, organizational memory, and benchmarking) in the application of knowledge management strategies in its two dimensions (codification strategy, personalization strategy) as well as clarifying that influential relationship between the study variables Because of its importance in reducing resistance to change by responding to the requirements of the environment. A set of main and sub-hypotheses emerged from the study, which was formulated in view of the hypothesis scheme of the study, and i

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Publication Date
Wed May 01 2019
Journal Name
Iraqi Journal Of Science
Study of desertification using remote sensing imagery in South Iraq
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Recently The problem of desertification and vegetation cover degradation become an environmental global challenge. This problem could be summarized as as the land cover changes. In this paper, the area of Al- Muthana in the south of Iraq will be consider as one of Semi-arid lands. For this purpose, the Ladsat-8 images can be used with 15 m in spatial resolution. In order to over Achieve the work, many important ground truth data must be collected such as, rain precipitation, temperature distribution over the seasons, the DEM of the region, and the soil texture characteristics. The extracted data from this project are tables, 2-D figures, and GIS maps represent the distributions of vegetation areas, evaporation / precipitation, river levels

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Publication Date
Tue Oct 01 2024
Journal Name
International Journal Of Body, Mind & Culture (2345-5802)
Comparative analysis of the conventional primary healthcare services and family health program in Cairo, Egypt
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Background: Primary healthcare in Egypt has undergone significant reforms since the 1990s, including the pioneering Family Health Program (FHP). However, limited evaluation exists regarding the FHP's impact on enhancing the delivery of primary healthcare services. The primary objective of this study was to analyze and understand the efficiency and effectiveness of the FHP in altering the delivery of primary healthcare in Egypt. We aimed to outline the fundamental characteristics of the primary healthcare system, compare them between the conventional and the newly reformed FHP centers, and gauge the awareness level of these variances among key decision-makers, focusing specifically on Cairo, Egypt. Methods: This cross-sectional study employe

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