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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 Sep 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Using Target Costing in Implementation Confrontational Strategy Applied study in General Company for Electronic Industries
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This research has come out with that strategies made by Porter as generally strategies applicable to any size and type of economic units cannot be applied to many of the economic units in the world in generally and in Iraq especially not a lot of economic units have the resources and competencies that enable them to provide a unique product of its kind in the minds of customers and then adopt a differentiation strategy  and not a lot of economic units have the resources and competencies that make them the cost leader. Differentiators and cost leaders are minority in the world while not differentiators and not cost leaders are majority in the world.

The economic units are not differentiators and not c

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Publication Date
Fri Jan 01 2021
Journal Name
Int. J. Nonlinear Anal. Appl.
A topology on a ring part of is-algebra
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Publication Date
Mon Sep 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Modeling of a Sulfonation Reactor in a Detergent Factory
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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
The Existence of a Polynomial Inverse Integrating Factors and Studies About the Limit Cycles for Cubic, Quartic and Quintic Polynomial Systems
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Publication Date
Wed Jan 02 2019
Journal Name
Journal Of Educational And Psychological Researches
A training program for chemistry teachers based on the knowledge economy and its impact on the productive thinking of their students
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       The current research aims to build a training program for chemistry teachers based on the knowledge economy and its impact on the productive thinking of their students. To achieve the objectives of the research, the following hypothesis was formulated:

   There is no statistically significant difference at (0.05) level of significance between the average grades of the students participating in the training program according to the knowledge economy and the average grades of the students who did not participate in the training program in the test of productive thinking. The study sample consisted of (288) second intermediate grade students divided into (152) for the control group

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Investment Trends for Iraqi Industries in Terms of Clean Production (selected model)
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   Industrial Investment according to Clean Productive methods is an important element in the process of rational use of Economic Resources, and the Iraqi industrial sector relied on traditional production methods; the productive activities in this sector did not take into consideration the environmental dimension, which leads to achieving the optimal use of economic resources, so it was necessary to have new investment trends heading with Clean Production. Therefore, the research is based on the hypothesis that "Clean Production contributes to improving the environment and rational use of Natural Resources." Based on the descriptive - inductive analysis methodology that study of Iraqi industries with Clean Production,

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Publication Date
Fri Oct 01 2010
Journal Name
Analytica Chimica Acta
A reversed phase high performance liquid chromatography method for the determination of fumonisins B1 and B2 in food and feed using monolithic column and positive confirmation by liquid chromatography/tandem mass spectrometry
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The development of a reversed phase high performance liquid chromatography fluorescence method for the determination of the mycotoxins fumonisin B1 and fumonisin B2 by using silica-based monolithic column is described. The samples were first extracted using acetonitrile:water (50:50, v/v) and purified by using a C18 solid phase extraction-based clean-up column. Then, pre-column derivatization for the analyte using ortho-phthaldialdehyde in the presence of 2-mercaptoethanol was carried out. The developed method involved optimization of mobile phase composition using methanol and phosphate buffer, injection volume, temperature and flow rate. The liquid chromatographic separation was performed using a reversed phase Chromolith® RP-18e column

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
(Determine the Impact of Public Relations Ethics in Strategic Decisions) Descriptive Analytical Study of a Sample of Administrative Leadership in the Ministry of Higher Education
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Role of public relations (PR) and from one community to another, depending on the different cultures of these societies in General, and different ethical values established by their practitioners in these communities organizations  , public relations in developed societies, and in  some developing countries have taken great strides to contribute to the strategic planning and decision-making, in the framework of their commitment to the values and ethical standards for practitioners, In contrast, we find that applied in Iraq still skips phase coordinate with different communication means with the aim of advertising and publicity for the organization. As a result of the limited recognition of the strategic and vital 

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The role of Techno strategy of Information management in achieving administrative innovation : A case study in the college of Management and Economics / University of Kirkuk
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The present research aims to identify and define the basic dimensions of the information management strategy and the administrative creativity in the Faculty of Management and Economics / the University of Kirkuk, as well as the role played by the dimensions of the information technology management strategy in achieving the administrative innovation in the college and the research problem was formulated in several questions. The research problem was formulated in several questions centered on the correlation between the research variables, and the research was based on a major hypothesis and five sub-hypotheses emerged from which it was subjected to several tests to ensure its validity. The researcher used the descriptive-analyti

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Publication Date
Thu Aug 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Factors that Effect on the Level of Accounting Conservatism A sample study Of insurance companies which listed on the Amman Stock Exchange (2005-2016)
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This study aimed to measure  the accounting conservatism  and the lemited factors which  affected on it in the annual financial reports of insurance companies which listed on the Amman Stock Exchange during the period from 2005 to 2016, these factors were represented by firm age, firm debt and firm size.

Using the market value model (MV) To book value  ( BV) Beaver and Ryan (2000) The level of the accounting conservatism was measured. The study found that the insurance companies which are listed on the ASE exercise the accounting conservatism when they were  preparing financial reports. And when conducting a process  of the test of the affected of the factors (The age of the

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