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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 Dec 30 2014
Journal Name
College Of Islamic Sciences
Social solidarity in religions        Three / critical study
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The researcher wanted to make an attempt to identify the foundations of social solidarity, to strengthen the bonds of brotherhood among society, and spread the causes of compassion in the hearts of its members.
       The researcher has taken a short course in the hearts of the beloved to hearts.

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Publication Date
Mon Oct 01 2018
Journal Name
Al–bahith Al–a'alami
Axiology of Electronic programs in updating the methodology of information and communication sciences Tropes 8.4 Case Study
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The study aims to display the scientific benefit offered by modern electronic programs for various scientific research methods, while determining the positive scientific role played by these programs in modernizing the methodologies and logic of scientific thinking, especially with the rapid development of the sciences and their curricula.
These programs link accurately with scientific results. The importance of the study is to provide practical mechanisms to highlight the scientific projection of the electronic programs in various steps of scientific research.
A case study was used for Tropes version 8.4, which analyzes written, audio and visual semantic texts and presents a set of statistical results that facilitate the difficult

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Publication Date
Wed Jul 01 2015
Journal Name
Al–bahith Al–a'alami
Iraqi Press and its Role in Shaping Electoral Awareness (Iraqi Parliamentary Elections on 30 April, 2014 as a Model)
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The parliamentary election is one of the features of democratic systems that give individuals the right to participate in government and political election-making. Typically, the process of parliamentary elections received wide attention from media, as well as attention from large segments of the public because they understand the vast importance to assume political positions and associated fates of people and their destinies. Its importance comes from the fact that it allows citizens the right to participate in managing the public affairs by granting their confidence and voices to the elected president or his representatives in the parliamentary.
Media task is to emerge democratic societies, in particular, in the mission of urging p

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Publication Date
Thu Jun 01 2023
Journal Name
Journal Of Engineering
Proposing a General Formula for Evaluating the Parametric Cost Using MLR Method
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This research takes up address the practical side by taking case studies for construction projects that include the various Iraqi governorates, as it includes conducting a field survey to identify the impact of parametric costs on construction projects and compare them with what was reached during the analysis and the extent of their validity and accuracy, as well as adopting the approach of personal interviews to know the reality of the state of construction projects. The results showed, after comparing field data and its measurement in construction projects for the sectors (public and private), the correlation between the expected and actual cost change was (97.8%), and this means that the data can be adopted in the re

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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
Abstract Expressionist features in drawings by Eric Bartot and Serwan Baran " A Comparative Study": علي ابراهيم مردان
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  Amidst the changes resulting from the subject matter of expression in art. The necessity of searching for the expressive features of thought that leaves different imprints with aesthetic features and values which called for re-modifying the expressive vision of contemporary drawings. Therefore, this research has been concerned with the study of (abstract expressive features in the drawings of (Serwan Baran) and (Eric Barto) - a comparative study), and the research includes four chapters. The first chapter is devoted to explaining the research problem, its importance, need, purpose, and limits, then determining the most important terms mentioned in it. Where the research problem dealt with the subject of abstract expressive feature

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
A study of fermi hole for some atomic systems
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the electron correlation effect for inter-shell can be described by evaluating the fermi hole and partial fermi hole for Li atom comparing with Be+ and B+2 ions

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Publication Date
Sun Apr 14 2024
Journal Name
Kufa Journal For Agricultural Sciences
Growth and production of three potato cultivars as affected by organic foliar nutrition
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Publication Date
Thu Apr 06 2023
Journal Name
International Journal Of Emerging Technologies In Learning (ijet)
The Impact of a Scenario-Based Learning Model in Mathematics Achievement and Mental Motivation for High School Students
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Publication Date
Fri Aug 01 2014
Journal Name
Int. J. Mod. Eng. Res
Exact solutions for MHD flow of a viscoelastic fluid with the fractional Burgers’ model in an annular pipe
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This paper presents an analytical study for the magnetohydrodynamic (MHD) flow of a generalized Burgers’ fluid in an annular pipe. Closed from solutions for velocity is obtained by using finite Hankel transform and discrete Laplace transform of the sequential fractional derivatives. Finally, the figures are plotted to show the effects of different parameters on the velocity profile.

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The research is based on a thesis not discussed: Test the strategy of the General Organization based on the model Wichler and Bakov A case study at the Iraqi Ministry of Interior
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The study aimed at identifying the strategic gaps in the actual reality of the management of public organizations investigated to determine the strategy used based on the study model. The study relied on the variable of the general organization strategy in its dimensions (the general organization strategy, the organization's political strategy and the defense strategy of the organization) The sample of the study was (General Directorate of Traffic, Civil Status Directorate and Civil Defense Directorate), formations affiliated to the Ministry of the Interior, for the importance of the activity carried out by these public organizations by providing them In order to translate the answers into a quantitative expression in the analysi

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