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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
Fri Jul 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
A study Some Technical Indicators of the Local Designed Machine
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Abstract<p>The effect of compound machine on wheat/ AlNoor cultivar was studied based on some technical indicators. were tested under three speeds ( 2.541, 3.433 and 4.091km.hr<sup>-1</sup>) and three tillage depths (14, 16 and 18cm). The experiments were conducted in a factorial experiment under complete randomized design with three replications. The results showed that the 2.541km.hr<sup>-1</sup> practical speed was significantly better than other two speed in all studied conditions. Except for the FC, which achieved the best results with the third speed 4.091 km.hr<sup>-1</sup>. mechanical parameters, plant growth parameters and yield and growth parameters. The 1</p> ... Show More
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Publication Date
Fri Apr 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The Committed of the Auditors for the Procedures of Environmental audits (An Exploratory Study of a sample of auditing offices in Iraq)
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At the beginning of the nineties increased responsibility of the auditor to the community as the demand for auditing the environmental performance for the economic units in addition to audit the financial performance. With the aim of preserving the environment and reducing the damagse as  aresult of the negative effects of the activities of these units.

The researh deal with two sides the first one identifies the theoretical framework of the concept of environmental audits, requirements, methods, types of procedures, and duties of  the auditor in conducting  environmental audits. It also deals with the concept of the enviro

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Robust Estimation OF The Partial Regression Model Using Wavelet Thresholding
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            Semi-parametric regression models have been studied in a variety of applications and scientific fields due to their high flexibility in dealing with data that has problems, as they are characterized by the ease of interpretation of the parameter part while retaining the flexibility of the non-parametric part. The response variable or explanatory variables can have outliers, and the OLS approach have the sensitivity to outliers. To address this issue, robust (resistance) methods were used, which are less sensitive in the presence of outlier values in the data. This study aims to estimate the partial regression model using the robust estimation method with the wavel

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Publication Date
Wed Jan 30 2019
Journal Name
Modern Sport
Evaluation of training programs according to some physical abilities, functional indicators and achievement for men's 200m runners
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The effectiveness of (200 m) of the events of extreme intensity and this is characterized by training in the anaerobic energy system prevailing in the result of this privacy as these are based on the physical abilities and functional indicators identified in this direction and hence the importance of research in the evaluation of training programs on the basis of physical abilities and some indicators of the functionality of the hostile 200 m . The study aimed to: 1. Evaluation of training programs according to physical abilities and some functional indicators of hostile men.The researchers used the descriptive analytical method to suit the nature of the research. The researchers selected them research sample by the deliberate method of the

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Publication Date
Mon Jan 02 2017
Journal Name
Al-academy
The semiology of culture and the sign variable in a theatre performance: Iraqi theatre as an example
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The culture of theatre performance has a vital role in the process of reading the linguistic and visual signs of the performance. And the process of transforming a theatre performance from its original context into a new hosting cultural context starts from the actual reading of the text. Directors derives their new signs out of his personal culture, depending on the society where they lives and the culture that forms the social conventions, traditions and beliefs. The text is usually written within its own historical and temporal culture. The process of its production usually takes it away from its original culture, when it interprets the codes of the original writer and their visual and linguistic signs and instils new alternative sign

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Publication Date
Fri Mar 25 2022
Journal Name
Asian Journal Of Biochemistry, Genetics And Molecular Biology
Evaluation of the Simple Sequence Repeats to Work as a Phase Variation with the Neisseria meningitidis Genome
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Background: The most crucial mechanism of genetic variation in N. meningitidis is the slipped strand mispairing, this mechanism generates Phase variation using simple sequence repeat (SSR) and is commonly used by the N. meningitidis to escape the immune system despite its function in eradicating the pathogenic and commensal bacteria. Some of simple sequence repeats (SSRs) that located within the genome works as phase variation while other SSRs have no role in generating phase variation mechanisms. Therefore, Aim: the main goal of the current in silico study was to detect the probability of SSR to enroll with phase variation for the entire N. meningitidis genome. Methods: Different criteria were used to judge SSR as

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Publication Date
Wed Oct 15 2025
Journal Name
Al–bahith Al–a'alami
The Reliance of the Public of Baghdad on News Broadcasts on Satellite Channels as a Source of Information
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The importance of news broadcasts in society has increased after the domination of television over the mass media, especially after emerging the satellite channels, and spreading the satellite dishes among the public at large.

As well as the great role played by the modern technology in the transmission of news and events happening at once. Such role has contributed, significantly, in changing the concept and values ​​of the news. The live broadcast of the events filmed is the news itself.

In the midst of the great transformations and circumstances that Iraq went through after 2003, which witnessed political and security instability, and the large increase in the number of media, especially satellite channels, in Iraq

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Publication Date
Mon Sep 01 2014
Journal Name
Al-khwarizmi Engineering Journal
Trajectory Tracking Control for a Wheeled Mobile Robot Using Fractional Order PIaDb Controller
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Nowadays, Wheeled Mobile Robots (WMRs) have found many applications as industry, transportation, inspection, and other fields. Therefore, the trajectory tracking control of the nonholonomic wheeled mobile robots have an important problem. This work focus on the application of model-based on Fractional Order  PIaDb (FOPID) controller for trajectory tracking problem. The control algorithm based on the errors in postures of mobile robot which feed to FOPID controller to generate correction signals that transport to  torque for each driven wheel, and by means of dynamics model of mobile robot these torques used to compute the linear and angular speed to reach the desired pose. In this work a dynamics model of

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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Engineering
Using a New Modification on Wind Turbine Ventilator for Improving Indoor Air Quality
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This paper describes a newly modified wind turbine ventilator that can achieve highly efficient ventilation. The new modification on the conventional wind turbine ventilator system may be achieved by adding a Savonius wind turbine above the conventional turbine to make it work more efficiently and help spinning faster. Three models of the Savonius wind turbine with 2, 3, and 4 blades' semicircular arcs are proposed to be placed above the conventional turbine of wind ventilator to build a hybrid ventilation turbine. A prototype of room model has been constructed and the hybrid turbine is placed on the head of the room roof. Performance's tests for the hybrid turbine with a different number of blades and different values o

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Publication Date
Fri Jan 01 2016
Journal Name
Machine Learning And Data Mining In Pattern Recognition
A New Strategy for Case-Based Reasoning Retrieval Using Classification Based on Association
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