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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 Jul 01 2017
Journal Name
2017 Computing Conference
Protecting a sensitive dataset using a time based password in big data
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Publication Date
Wed Sep 01 2021
Journal Name
Review Of International Geographical Education
A New Approach in Determining the Criteria of Equations for Morphometric Characteristics of River Basins - Applied Morphometric Study of The Mamaran Basin
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This study aimed at some of the criteria used to determine the form of the river basins, and exposed the need to modify some of its limitations. In which, the generalization of the elongation and roundness ratio coefficient criterion was modified, which was set in a range between (0-1). This range goes beyond determining the form of the basin, which gives it an elongated or rounded feature, and the ratio has been modified by making it more detailed and accurate in giving the basin a specific form, not only a general characteristic. So, we reached a standard for each of the basins' forms regarding the results of the elongation and circularity ratios. Thus, circular is (1-0.8), and square is (between 0.8-0.6), the blade or oval form is (0.6-0

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Publication Date
Mon Jun 14 2021
Journal Name
Turkish Journal Of Physiotherapy And Rehabilitation
A STUDY OF THE DIMENSIONS OF COMPETITION ANXIETY AND ITS RELATIONSHIP TO THE DIMENSIONS OF SPORTING ACHIEVEMENT MOTIVATION FOR YOUNG TENNIS PLAYERS
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One of the most important phenomena facing the athlete is the anxiety of sports competition, as he faces many psychological problems during training and in competitions of psychological tension, fear and anxiety that accompany him sometimes, which leads to affecting his level, and sports competition anxiety is a special type of anxiety that occurs in the athlete It is related to the attitudes of sports competitions and that participation in sports competitions and the associated emotional experiences are among the important factors that motivate the practice of sports activity and try to advance and develop his sports level. It is assumed that when the individual begins to practice any activity, he aims to reach a level or degree of achie

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Publication Date
Thu Oct 31 2019
Journal Name
Journal Of Engineering And Applied Sciences
Feasibility Study of Applying a Pattern Waterflood Without and with Peripheral Injectors for Maximizing Oil Recovery Under Limited Water Sources Availability A Case Study of Heterogeneous Giant Carbonate Reservoir
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Publication Date
Sat Dec 24 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Study the Effect of 12-Hydroxyoctadecanoic Acid Concentration on Preparation and Characterization of Floating Organogels using Cinnarizin as Modeling Drug
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This work targeted studying organogel as a potential floating system. Organgel has an excellent viscoelastic properties, floating system posses a depot property.  Different formulations of 12-hydroxyoctadecanoic acid (HOA) in sesame oil were gelled and selecting F1, F3 and F5 HOA organogels for various examinations: tabletop rheology, optical microscopy, and oscillatory rheology studies. Also, the floating properties studies were conducted at in vitro and in-vivo levels. Lastly, the in-vitro release study using cinnarizine (CN) was to investigate the organogel depot property. Based on the results, the selected concentrations of HOA in sesame oil organogels showed temperature transitions fr

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Publication Date
Wed Aug 30 2023
Journal Name
Al-kindy College Medical Journal
Pancreatic Stone Protein/ regenerating Protein (PSP/reg) as a Biochemical Marker for prediction of Microvascular Complications of Type 2 Diabetes Mellitus
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Background: Type 2 diabetes mellitus (T2DM) characterized by insulin resistance (IR) and progressive decline in functional beta (β) cell mass partially due to increased β cell apoptosis rate. Pancreatic stone protein /regenerating protein (PSP/reg) is produced mainly by the pancreas and elevated drastically during pancreatic disorder. Beta cells are experiencing apoptosis that stimulate the expression of PSP/reg gene in surviving neighboring cells, and that PSP/reg protein is subsequently secreted from these cells which could play a role in their regeneration.

Objectives: To analyze serum levels of PSP/reg protein in T2DM patients and evaluate its correlation with the microvasc

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Publication Date
Sat Jul 27 2024
Journal Name
International Journal Of Economic Perspectives
The impact of strategic leadership on the building of intelligent organizations: A field study of a group of economic institutions in Algeria
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This study aims to highlight the role of strategic leadership in adopting the intelligent organization model. The study was conducted on 7 economic organizations in Algeria. The study population consisted of 354 leaders, of whom a random sample of 176 leaders (managers, department heads, division heads, engineers) was selected. The researcher used a questionnaire as the main tool of the study. Statistical analysis and hypothesis testing were conducted using SEM (Structural Equation Modeling) with the aid of SPSS.v26 and AMOS.v24 software. The study concluded with a set of results, most notably: there is a statistically significant direct positive effect between strategic leadership and building intelligent organizations at a significance le

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Publication Date
Tue May 01 2012
Journal Name
Iraqi Journal Of Physics
Controlling the wavelength of a high power diode laser using thermoelectric cooler
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The present work includes a design and characteristics study of a controlling the wavelength of high power diode laser by thermoelectric cooler [TEC] . The work includes the operation of the [TEC] to control the temperature of the diode laser between ( 0- +30) °C by changing the resistance of thermistor. We can control a limited temperature of a diode laser by changing the phase cooling between hot and cold faces of the diode, this process can be attempted by comparator type [LM –311] .The theoretical results give a model for controlling the temperature with, the suitable wavelength.

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Building a Reliable Steganography System Using Random Key in a spatial Domain of Image
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With time progress importance of hiding information become more and more and all steganography applications is like computer games between hiding and extracting data, or like thieves and police men always thieve hides from police men in different ways to keep him out of prison. The sender always hides information in new way in order not to be understood by the attackers and only the authorized receiver can open the hiding message. This paper explores our proposed random method in detail, how chooses locations of pixel in randomly , how to choose a random bit to hide information in the chosen pixel, how it different from other approaches, how applying information hiding criteria on the proposed project, and attempts to test out in code, and

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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
Classification of Diseases in Oil Palm Leaves Using the GoogLeNet Model
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The general health of palm trees, encompassing the roots, stems, and leaves, significantly impacts palm oil production, therefore, meticulous attention is needed to achieve optimal yield. One of the challenges encountered in sustaining productive crops is the prevalence of pests and diseases afflicting oil palm plants. These diseases can detrimentally influence growth and development, leading to decreased productivity. Oil palm productivity is closely related to the conditions of its leaves, which play a vital role in photosynthesis. This research employed a comprehensive dataset of 1,230 images, consisting of 410 showing leaves, another 410 depicting bagworm infestations, and an additional 410 displaying caterpillar infestations. Furthe

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