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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
Mon Mar 01 2010
Journal Name
Journal Of Economics And Administrative Sciences
A study to determine the most important factors affecting student performance In the secondary school in Diwaniya
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Student performance may influence by several factors in all his study levels such as primary school, intermediate school and even in his college; some of these factors are psychological factors, social factors, and the factors which correlate with student environment.

In this paper we study some of these factors to discover their influence by using canonical correlation analysis to analyze the data. Many conclusions are discovered to help who focuses student performance or to make it pest in future.

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Publication Date
Sun Nov 27 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Extent of auditors' commitment to the quality control system according to the Iraqi Audit guide / 7 : A field study of a sample of auditors of the second district audit office In the The Federal Financial Supervision Board
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The research aims to achieve a set of objectives, the most important of which is determining the extent to which the auditors of the research sample in the Federal Bureau of Financial Supervision adhere to the requirements of the quality control system according to the Iraqi Audit Manual No. The federal financial / research sample with the quality control system according to the Iraqi audit guide No. 7), and the researcher seeks to test the main research hypothesis and sub-hypotheses, and to achieve this, a questionnaire was designed by (Google Form) and distributed electronically to the elements of the research sample, Through the statistical package program (SPSS), the results of the questionnaire were analysed. In light of the applied

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Publication Date
Sun Jun 01 2025
Journal Name
Journal Of The College Of Languages (jcl)
Rebellious Self - A Reading in Madame Bovary's Character of Flubert and Hanna Konin by Amos Oz - Comparative study: האני המורדת - קריאה בדמותה של מאדאם בובארי של פלובר וחנה גונן של עמוס עוז – מחקר השוואתי
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The problem of rebellion is considered one of the features of rapid changes that a society undergoes in all spheres and directions of life, especially in the realm of social relations, customs, traditions, values, and principles. Rebellion may manifest itself in rebellion against oneself, against values or traditions, or against social or governmental authority. One may find that submission plays a vital role in all of these interactions. This study deals with the problem of rebellion in the works of two renowned authors: The French Gustave Flaubert and the Israeli Amos Oz, through two main characters who share similar qualities and traits. Emma Bovary and Henna Konin demonstrate this through their rebellion against themselves, their relati

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Publication Date
Sun Feb 22 2026
Journal Name
Wasit Journal Of Sports Sciences
The impact of the Needham model on learning the skills of dribbling and handling in football for students
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Publication Date
Wed Jun 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
The role of strategic memory in the successful use of the COSO model for auditing human resource management
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The main purpose of the research is to diagnose the importance of the role that strategic memory plays with its three variables (content, structure, and processes) in helping the human resource department to use the COSO model with its five components (culture and governance, strategy and objectives, performance, communications and information, and feedback) in auditing activities and tasks Her own. As the research problem emphasized the existence of a lack of cognitive perception, of the importance of strategic memory, and the investment of its components in the rationalization of the application of the COSO model. and therefore it can be emphasized that the importance of the research is to provide treatments for problems relate

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Publication Date
Thu May 31 2012
Journal Name
Al-khwarizmi Engineering Journal
An Experimental Study on the Effect of Shape and Location of Vortex Generators Ahead of a Heat Exchanger
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An experimental study is carried out on the effect of vortex generators (Circular and square) on the flow and heat transfer at variable locations at (X = 0.5, 1.5, 2.5 cm) ahead of a heat exchanger with Reynolds number ranging from 62000< Re < 125000 and heat flux from 3000 ≤ q ≤ 8000 W/m2 .

In the experimental investigation, an apparatus is set up to measure the velocity and temperatures around the heat exchanger.                     

The results show that there is an effect for using vortex generators on heat transfer. Also, heat transfer depends on the shape and location. The circular is found t

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Publication Date
Wed Feb 20 2019
Journal Name
Political Sciences Journal
Assessing the Impact of reformation in wise Administration of Ruling and constant development : A study of Arab Political
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The research has been talked on specific an important notions concerning with the dimensions of effectiveness of good governance and sustainable development inside all Arab states, So that the scientific article reflected the role of investments in various sections of institutional business by draw attention toward different projects about analyzing the whole political reality according to the standard indications of political and social stability on the regional level and international aspects. Therefore, the study resembled scientific contains and the dimensions of political reform and administrative overhauling within governmental system in order to achieve all raw objectives for sustainable development. All international and

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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Engineering
Simulation Model for the Assessment of Direct and Indirect Georeferencing Techniques in Analytical Photogrammetry
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B Saleem, H Alwan, L Khalid, Journal of Engineering, 2011 - Cited by 2

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Publication Date
Sat Jan 01 2022
Journal Name
Aip Conference Proceedings
Artificial neural network model for predicting the desulfurization efficiency of Al-Ahdab crude oil
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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
SIMULATION MODEL FOR THE ASSESSMENT OF DIRECT AND INDIRECT GEOREFERENCING TECHNIQUES IN ANALYTICAL PHOTOGRAMMETRY
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This paper compares between the direct and indirect georeferencing techniques in Photogrammetry bases on a simulation model. A flight plan is designed which consists of three strips with nine overlapped images for each strip by a (Canon 500D) digital camera with a resolution of 15 Mega Pixels.

 

The triangulation computations are carried out by using (ERDAS LPS) software, and the direct measurements are taken directly on the simulated model to substitute using GPS/INS in real case. Two computational tests have been implemented to evaluate the positional accuracy for the whole model and the Root Mean Square Error (RMSE) relating to (30) check points show that th

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