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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
Tue Dec 31 2019
Journal Name
Journal Of Economics And Administrative Sciences
Determining the sources of growth of the cement industry in Iraq (analytical study for the period 1990-2014)
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The objective of this study is to determine the sources of growth of the cement industry in Iraq for the period 1990-2014 and to indicate the nature of the technological progress used in it. To achieve this objective we have built an econometric model, by adapting the production function constant elasticity for substitution, using multiple regression, and enforcement, SPSS program, and using the ordinary least squares method (OLS). The results showed that quantitative factors (labour and capital) are the main sources of growth the cement industry in Iraq, and the qualitative factors (technological progress) did not contribute effectively to achieve this growth. And that the production techniques adopted in the cement industry in

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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of College Of Education
Some of the Probability Characteristics Functions of the Solution of a System of Random Linear Inequalities
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Publication Date
Tue Aug 30 2022
Journal Name
Gsc Biological And Pharmaceutical Sciences
Histological study to the tongue for the guinea pig (Cavia porcellus) in Iraq
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The tongue is one of the important organs of vertebrates, as it plays an important role in the process of food intake, absorption and swallowing, It varies the morphological according to the organism, the habitat, and the nature of the food for it. The aim of the study is to reveal the histologist structure of the tongue of the guinea pig(Cavia porcellus), where we took three samples of adult males, and crosses the tongue similar to rodents, except for some differences in terms of the epithelial layers, mucosa, the muscular layer, the number of tongue layers and the spread of papillae on the tongue, which is, differences due to adaptation to the habitat and their diet.

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Publication Date
Mon Jun 09 2025
Journal Name
Intelligent Decision Technologies
Safety assessment model for DoS attacks detection in wireless communication and network OS environments
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Wireless networks and communications have witnessed tremendous development and growth in recent periods and up until now, as there is a group of diverse networks such as the well-known wireless communication networks and others that are not linked to an infrastructure such as telephone networks, sensors and wireless networks, especially in important applications that work to send and receive important data and information in relatively unsafe environments, cybersecurity technologies pose an important challenge in protecting unsafe networks in terms of their impact on reducing crime. Detecting hacking in electronic networks and penetration testing. Therefore, these environments must be monitored and protected from hacking and malicio

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Engineering
Mathematical Model for BOD in Waste Water Discharges from Al Dora Refinery in Baghdad
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This research consists of two parts, the first part concern with analyzing the collected data of BOD and COD values in discharge waste water from Al-Dora refinery during 2010 to find the relationship between these two variables The results indicates that there is a high correlation between BOD and COD when using a natural logarithm model (0.86 ln(COD)) with correlation coefficient of 0.98. This relationship is useful in predicting the BOD value using the COD value. The second part includes analyzing collected data from the same site in order to find a relationsip between BOD and other parameters COD, Phenol(phe), Temperature(T), Oil, Sulphat(SO4),pH and Total dissolved solids( TDS) discharged from the refinery. The results indicated that th

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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Genetic Algorithm Optimization Model for Central Marches Restoration Flows with Different Water Quality Scenarios
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A Genetic Algorithm optimization model is used in this study to find the optimum flow values of the Tigris river branches near Ammara city, which their water is to be used for central marshes restoration after mixing in Maissan River. These tributaries are Al-Areed, AlBittera and Al-Majar Al-Kabeer Rivers. The aim of this model is to enhance the water quality in Maissan River, hence provide acceptable water quality for marsh restoration. The model is applied for different water quality change scenarios ,i.e. , 10%,20% increase in EC,TDS and BOD. The model output are the optimum flow values for the three rivers while, the input data are monthly flows(1994-2011),monthly water requirements and water quality parameters (EC, TDS, BOD, DO and

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Engineering
Mathematical Model for BOD in Waste Water Discharges from Al Dora Refinery in Baghdad
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This research consists of two parts, the first part concern with analyzing the collected data of BOD and COD values in discharge waste water from Al-Dora refinery during 2010 to find the relationship between these two variables The results indicates that there
is a high correlation between BOD and COD when using a natural logarithm model (0.86 ln(COD)) with correlation coefficient of 0.98. This relationship is useful in predicting the BOD value using the COD value. The second part includes analyzing collected data from the same site in order to find a relationsip between BOD and other parameters COD, Phenol(phe), Temperature(T), Oil, Sulphat(SO4),pH and Total dissolved solids( TDS) discharged from the refinery. The results indicated

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Publication Date
Fri Dec 31 2021
Journal Name
International Journal Of Intelligent Engineering And Systems
Airborne Computer System Based Collision-Free Flight Path Finding Strategy Design for Drone Model
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Publication Date
Thu Apr 01 2021
Journal Name
Indonesian Journal Of Electrical Engineering And Computer Science
Pushing towards ehealth for iraqi hypertensives: an integrated class association rules into SECI model
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<span lang="EN-GB">This paper highlights the barriers that have led to a delay in the implementation of E-Health services in Iraq. A new framework is proposed to improve the E-Health sector using a SECI model which describes how explicit and tacit knowledge is generated, transferred, and recreated in organizations through main stages (socialization, externalization, combination and internalization). Class association rules (CARs) is integrated to mine the SECI model by extracting related rules which correspond to the medical advice. The proposed framework (SECICAR) can be done through a web portal to assemble healthcare professionals, patients in one environment. SECICAR will be applied to the hypertension community to show th

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Publication Date
Sun Jan 19 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Effect flexibility of the Strategic human resources in improvement operational performance: "Survey study of views of a sample of managers, engineers and technicians in the Baghdad south 2/Station directorate of Electricity"
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The research attempts to diagnose the level of the effect of human resources flexibility (employees skills flexibility, employees behaviors flexibility, and human resource practice flexibility) in the south al-rusafa directorate of a power  station one of the formations and the Ministry of Electricity, and impact of a range of variables related to the performance operational, namely, (efficiency, effectiveness)recognizing the importance of the subjects studied,& because of the importance of expected results of the field under consideration,researcher selected a sample of size (121) engineers and technicians of workers in the directorate. Was my hypotheses the major search of a relationship and impact between human resources flex

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