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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 Jan 01 2019
Journal Name
Cpwr
Development of a workforce sustainability model for construction
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Publication Date
Thu Jun 25 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn: 1683 - 3597 , E-issn : 2521 - 3512)
Evaluating the Clinical Outcomes of Three Medication Regimens for Treating a Sample of Iraqi Persistent Asthmatic patients
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Abstract     Asthma is a complex disease defined by chronic airway inflammation and airflow limitation causing variable respiratory symptoms which include shortness of breath (SOB), wheezing, chest tightness and cough. Asthma guidelines advocate adding a second long acting bronchodilator to medium doses of inhaled corticosteroids (ICS) rather using high doses of ICS alone to control moderate to severe persistent asthma. The aim of this study was to evaluate the clinical outcomes of three medication regimens indicated for Iraqi patients suffering from persistent asthma.      This study was interventional randomized clinical study conducted on a sample of adult Iraqi asthmatic patients in Baghdad City. The study com

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Publication Date
Thu Jun 25 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Evaluating the Clinical Outcomes of Three Medication Regimens for Treating a Sample of Iraqi Persistent Asthmatic patients
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Abstract

    Asthma is a complex disease defined by chronic airway inflammation and airflow limitation causing variable respiratory symptoms which include shortness of breath (SOB), wheezing, chest tightness and cough. Asthma guidelines advocate adding a second long acting bronchodilator to medium doses of inhaled corticosteroids (ICS) rather using high doses of ICS alone to control moderate to severe persistent asthma. The aim of this study was to evaluate the clinical outcomes of three medication regimens indicated for Iraqi patients suffering from persistent asthma. 

    This study was interventional randomized clinical study conducted on a sample of adult Iraqi asthm

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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
Features of the actor's performance in the ritual theater (Iraqi theater as a model): علي شخير نفل
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The features of the actor's performance in the ritual theater are of great importance and chief in theatrical work since the first emergence of the theater, as the features of the performance were embodied in all Iraqi theatrical performances, but they took personal privacy in some ritual performances because of their differences and similarities between the ritual theatrical performance and the ritual show Al-Khalis, who wanted the researcher to know the similarities and differences in the features of the ritual performance and in the theatrical performance, despite the many transformations that occurred in the theater and affected the features of the performance, but it remained an important and attractive link between the recipient, t

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Publication Date
Sun Jun 02 2019
Journal Name
Baghdad Science Journal
Estimating the Reliability Function of (2+1) Cascade Model
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This paper discusses reliability R of the (2+1) Cascade model of inverse Weibull distribution. Reliability is to be found when strength-stress distributed is inverse Weibull random variables with unknown scale parameter and known shape parameter. Six estimation methods (Maximum likelihood, Moment, Least Square, Weighted Least Square, Regression and Percentile) are used to estimate reliability. There is a comparison between six different estimation methods by the simulation study by MATLAB 2016, using two statistical criteria Mean square error and Mean Absolute Percentage Error, where it is found that best estimator between the six estimators is Maximum likelihood estimation method.

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
A study the electrical properties of a Se:2.5%as thin films prepared by thermal cvaporation
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thin films of se:2.5% as were deposited on a glass substates by thermal coevaporation techniqi=ue under high vacuum at different thikness

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Publication Date
Fri Sep 30 2022
Journal Name
College Of Islamic Sciences
TYPES OF THINKING ACCORDING TO IBN AL-QAYYIM (Analytical Thinking as a Model)
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The human intellect and his ability to complex thinking is a characteristic that Allah has given him above all his creatures. Islam came to encourage the utilization of the mind by thought, contemplation and consideration of the kingdom of Allah, His signs and religion, and He gave us a set of legislation that preserves the mind and protects it from falling into error or deviation.

This research deals with one of the most important components of civilizations in general and Islamic civilization in particular, which is thinking and what is related to it. It is an essential and influential component in man's dealing with life around him and the for

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Publication Date
Tue Dec 22 2020
Journal Name
Collaboration And Integration In Construction, Engineering, Management And Technology
A Hybrid Conceptual Model for BIM Adoption in Facilities Management: A Descriptive Analysis for the Collected Data
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Publication Date
Mon Sep 01 2025
Journal Name
International Journal Of Renewable Energy Research
A Comparative Study of Optimal Fuzzy Logic Controllers for Blade Pitch Angle in Horizontal-axis Wind Turbines
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The blade pitch angle (BPA) in wind turbine (WT) is controlled to maximize output power generation above the rated wind speed (WS). In this paper, four types of controllers are suggested and compared for BPA controller in WT: PID controller (PIDC), type-1 fuzzy logic controller (T1-FLC), type-2 fuzzy logic controller (T2-FLC), and hybrid fuzzy-PID controller (FPIDC). The Mamdani and Sugeno fuzzy inference systems (FIS) have been compared to find the best inference system used in FLC. Genetic algorithm (GA) and Particle swarm optimization algorithm (PSO) are used to find the optimal tuning of the PID parameter. The results of500-kw horizontal-axis wind turbine show that PIDC based on PSO can reduced 2.81% in summation error of power

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Publication Date
Fri Dec 01 2023
Journal Name
Bulletin Of Electrical Engineering And Informatics
A comparative study of Gaussian mixture algorithm and K-means algorithm for efficient energy clustering in MWSN
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Wireless sensor networks (WSNs) represent one of the key technologies in internet of things (IoTs) networks. Since WSNs have finite energy sources, there is ongoing research work to develop new strategies for minimizing power consumption or enhancing traditional techniques. In this paper, a novel Gaussian mixture models (GMMs) algorithm is proposed for mobile wireless sensor networks (MWSNs) for energy saving. Performance evaluation of the clustering process with the GMM algorithm shows a remarkable energy saving in the network of up to 92%. In addition, a comparison with another clustering strategy that uses the K-means algorithm has been made, and the developed method has outperformed K-means with superior performance, saving ener

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