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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 May 01 2020
Journal Name
مجلة بحوث الشرق الأوسط
دراسة مقارنة لمستوى التمکین الإداری بین مشرفی التربیة الریاضیة (الاختصاص والفنی) لمدیریات التربیة فی محافظة بغداد A Comparative Study of the Level of Administrative Empowerment between the Physical Education Supervisors (Specialization and Technical) of Education Directorate in Baghdad Governorate
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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
Fri Jan 01 2021
Journal Name
Revista Iberoamericana De PsicologÍa Del Ejercicio Y El Deporte
SPECIAL EXERCISES IN THE HIERARCHICAL OPPOSING TRAINING METHOD AND ITS EFFECT ON DEVELOPING PHYSICAL ABILITIES AND ACCURACY OF SOCCER SCORING FOR ADVANCED PLAYERS
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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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Publication Date
Mon Oct 22 2018
Journal Name
Journal Of Economics And Administrative Sciences
Measuring and analyzing the relationship between the fiscal policy indicators and the bank stability index in Iraq for the period 2010-2016 using the ARDL model.
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The importance of this research is to clarify the nature and the relationship between the indicators of financial policy and banking stability in Iraq, as well as to find a composite index reflects the state of banking stability in Iraq in order to provide an appropriate means to help policymakers in making appropriate decisions before the occurrence of financial crises.

     Hence, the problem of research is that the fiscal policy has implications for the macro economy and does not rule out its impact on banking stability. Moreover, the central bank does not possess a single indicator that reflects the stability of the banking system, rather than the scattered indicators that depend o

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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
Sat Dec 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
Comparative evaluation of the radiographic density of GuttaFlow® 2 in different obturation techniques using Spiral Computed Tomography
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Background: Ideal root canal obturation depends on many factors; one of them is good sealing of root canal without pores. The aim of this study was to determine the radiographic density of GuttaFlow® 2 with different obturation techniques using spiral computed tomography. Materials and Methods: Forty palatal roots of permanent maxillary first molar were used in this study. Following working length determination, root canal was prepared using rotary PROTAPER universal system. They were randomly divided into four groups of 10 roots each, the groups are Conventional lateral condensation with Apexit Plus sealer, Conventional lateral condensation with GuttaFlow® 2 as a sealer, Soft Core Regular with GuttaFlow® 2 as a sealer and singl

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Global Pharma Technology
A Modified Version of Generalized Standard Addition Method as Quantitative Determination of Lysineacetyl salicylate-Glycine Complex
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