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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 Jan 01 2024
Journal Name
Aip Conference Proceedings
Comparative analysis of deep learning techniques for lung cancer identification
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One of the diseases on a global scale that causes the main reasons of death is lung cancer. It is considered one of the most lethal diseases in life. Early detection and diagnosis are essential for lung cancer and will provide effective therapy and achieve better outcomes for patients; in recent years, algorithms of Deep Learning have demonstrated crucial promise for their use in medical imaging analysis, especially in lung cancer identification. This paper includes a comparison between a number of different Deep Learning techniques-based models using Computed Tomograph image datasets with traditional Convolution Neural Networks and SequeezeNet models using X-ray data for the automated diagnosis of lung cancer. Although the simple details p

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Publication Date
Fri Feb 28 2020
Journal Name
Neuroquantology
Using X-Ray Films for Evaluation efficiency of Unsaturated Polyester Reinforced by Lead Oxide as Shielding for Medical X-ray Devices
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The largest use of x-ray in medical by dentists, employers or persons that needed by patients with specific conditions, lead to higher exposure of x-ray that may cause many diseases. In the present work radiography films have been used in evaluating the efficiency of using unsaturated polyester polymer reinforced with lead oxide (PbO) as shield material for medical x-ray devices, many parameters studied like concentration and thickness that they are increasing the attenuation of x-ray in them. The results show that the attenuation of X-ray increasing with concentration of reinforced material and with thickness, and the optical density decreases with increasing concentration from 0% to 50%, we chose 30% as suitable concentration to increase

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Publication Date
Wed Mar 02 2022
Journal Name
Journal Of Educational And Psychological Researches
Student Attitudes towards Rooting the Educational Administration Field: A Field Study for Phd Students in the Department of Educational Administration at Umm al-Qura University
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The study sought to identify the attitudes of PhD students towards establishing the field of educational administration. The study followed the descriptive survey method. The questionnaire was used to collect information from the study community consisting of (95) male and female students in the department of educational administration and Planning. Among the most important results about students ’attitudes towards establishing the educational administration field are the following: 1) identifying the necessity of establishing the educational administration field. 2) Encouraging students to attend seminars and scientific conferences in Islamic rooting. 3) there are no statistically significant differences in the attitudes of doctoral s

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
Social Safety Nets and its role in the protection of widows (Problems and advancement options) A field study in the Social Welfare Department for Women
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Current search problem manifested and widows who community harsh to bear hardships and pains، The goals of continuing the sustainability of life and take responsibility, and especially in light of the difficult circumstances in which Iraq is going through, and the displacement of murder and terrorism, which generated huge numbers of widows and orphans Because of the loss of a breadwinner and which became women and children are the most harm to the victim and as a result of wars and armed tendencies So this research is an important and vital topic opens our horizons important for overlapping roles of women widows and their impact on the achievement and status of Iraqi women and that as long as aptly characterized and their ability to end

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Publication Date
Wed Jun 30 2010
Journal Name
Al-kindy College Medical Journal
Comparative study of the renoprotective effects of captopril and aminophylline against cainst cisplatin – induced nephrotoxicty in rats
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Background: Cisplatin is one of the most
commonly used anti-cancer drugs , but its
clinical use was limited by its nephrotoxicity .
Methods: In this study we try to investigate the
renoprotective effect of captopril and
aminophylline against cisplatin induced
nephrotoxicity .For this purpose a 36 Sprague
Dawley rats was divided randomly to 6 groups ,
each group consist of 6 rats. The first group
given normal saline and act as control group,
while the other 5 groups given cisplatin ( 7.5
mg/kg ) , captopril ( 60 mg/kg ) , aminophylline
( 24 mg/kg ) , captopril with cisplatin and
aminophylline with cisplatin respectively. All
drugs are given as single dose through
intraperitonial route. After 6

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Publication Date
Thu Jun 30 2011
Journal Name
Al-khwarizmi Engineering Journal
Comparative Study of the Mechanical Properties of (FS) and MIG Welded Joint in (AA7020-T6) Aluminum Alloy
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A comprehensive practical study of typical mechanical properties of welded Aluminum alloy AA7020-T6 (Al-Mg-Zn), adopting friction stir welding (FSW) technique and conventional metal inert gas (MIG) technique, is well achieved in this work for real comparison purposes. The essences of present output findings were concentrated upon the FSW samples in respect to that MIG ones which can be summarized in the increase of the ultimate tensile strength for FSW was 340 MPa while it was 232 MPa for MIG welding, where it was for base metal 400 MPa. The minimum microhardness value for FSW was recorded at HAZ and it was 133 HV0.05 while it was 70 HV0.05 for MIG weld at the welding metal. The FSW produce 2470 N higher than MIG welding in the bending t

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Publication Date
Thu Apr 18 2019
Journal Name
Al-kindy College Medical Journal
Evaluation of Risk Management among Managers of the Primary Health Care Centers in Baghdad City: Comparative Study
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Background: Several risk managem-ent standards had been developed including the Project Management Institute, the National Institute of Standards and Technology, actuarial societies, and ISO standards.

Objective: The study aimed at evaluating risk management among managers of model and ordinary primary health care centers in Baghdad City and comparing the risk management among these centers.

Methods: A descriptive comparative des

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Publication Date
Tue Mar 30 2021
Journal Name
Baghdad Science Journal
Diversity Assessment by Molecular Barcoding and Seed Morphology in Ricinus communis L.: Molecular diversity of Ricinus seeds
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Fourteen morphologically varied Ricinus communis L. seeds were collected from different localities in Egypt, El-Sudan and Saudi Arabia. Seed morphology and ITS barcoding analysis were performed to assess their diversity and phylogenetic relationship. Sequence’s alignment of nrITS region from different accessions display high levels of genetic similarities. Cluster analysis could not group different accessions according to their geographical distribution. Nevertheless, the genetic barcodes are interestingly matched with the morphological features of the Ricinus seeds. In conclusion, seed morphology proved to be a valuable tool in evaluating biodiversity and phylogenetic relationship in plant species with different loca

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Publication Date
Sat May 02 2020
Journal Name
Karbala Journal Of Physical Education Sciences
The effect of using a designed device to develop the technical performance of the descending landing skill facing with half a cycle on the parallel device of the technical men's
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AS Salman, SK Hameed…, Karbala Journal of Physical Education Sciences, 2020

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Publication Date
Sat Dec 31 2022
Journal Name
Journal Of Economics And Administrative Sciences
An Evaluation of Environmental Performance According to The International Standard (ISO14001: 2015) in a Field East of Baghdad / A Case Study in the Midline Oil Company
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EMS in accordance with ISO 14001: 2015 is considered an entry point to reduce environmental impacts, especially the effects resulting from the oil industry, which is the main source of environmental pollution and waste of natural resources, since the second revision of the standard took place in September 2015. The problem of the research was manifested in the weakness in understanding the correct guidelines that must be followed in order to obtain and maintain the standard. The purpose of this research was to give a general picture of what is behind ISO14001:2015 and how it is possible to create a comprehensive base for understanding its application by seeking the gap between the actually achieved reality, standards requirements

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