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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
Wed Nov 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Analytical Study Compared Between Poisson and Poisson Hierarchical Model and Applied in Healthy Field
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Through this research, We have tried to evaluate the health programs and their effectiveness in improving the health situation through a study of the health institutions reality in Baghdad to identify the main reasons that affect the increase in maternal mortality by using two regression models, "Poisson's Regression Model" and "Hierarchical Poisson's Regression Model". And the study of that indicator (deaths) was through a comparison between the estimation methods of the used models. The "Maximum Likelihood" method was used to estimate the "Poisson's Regression Model"; whereas the "Full Maximum Likelihood" method were used for the "Hierarchical Poisson's Regression Model

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Publication Date
Sun Sep 01 2013
Journal Name
2013 Ieee International Conference On Circuits And Systems (iccas)
Improved undetected error probability model for JTEC and JTEC-SQED coding schemes
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The undetected error probability is an important measure to assess the communication reliability provided by any error coding scheme. Two error coding schemes namely, Joint crosstalk avoidance and Triple Error Correction (JTEC) and JTEC with Simultaneous Quadruple Error Detection (JTEC-SQED), provide both crosstalk reduction and multi-bit error correction/detection features. The available undetected error probability model yields an upper bound value which does not give accurate estimation on the reliability provided. This paper presents an improved mathematical model to estimate the undetected error probability of these two joint coding schemes. According to the decoding algorithm the errors are classified into patterns and their decoding

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Publication Date
Thu Jan 01 2015
Journal Name
Aip Conference Proceedings
Numerical solution for weight reduction model due to health campaigns in Spain
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This paper introduces a non-conventional approach with multi-dimensional random sampling to solve a cocaine abuse model with statistical probability. The mean Latin hypercube finite difference (MLHFD) method is proposed for the first time via hybrid integration of the classical numerical finite difference (FD) formula with Latin hypercube sampling (LHS) technique to create a random distribution for the model parameters which are dependent on time t . The LHS technique gives advantage to MLHFD method to produce fast variation of the parameters’ values via number of multidimensional simulations (100, 1000 and 5000). The generated Latin hypercube sample which is random or non-deterministic in nature is further integrated with the FD method t

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Publication Date
Wed Jul 01 2020
Journal Name
Journal Of Engineering
Bat Algorithm Based an Adaptive PID Controller Design for Buck Converter Model
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The aim of this paper is to design a PID controller based on an on-line tuning bat optimization algorithm for the step-down DC/DC buck converter system which is used in the battery operation of the mobile applications. In this paper, the bat optimization algorithm has been utilized to obtain the optimal parameters of the PID controller as a simple and fast on-line tuning technique to get the best control action for the system. The simulation results using (Matlab Package) show the robustness and the effectiveness of the proposed control system in terms of obtaining a suitable voltage control action as a smooth and unsaturated state of the buck converter input voltage of ( ) volt that will stabilize the buck converter sys

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Publication Date
Mon May 04 2020
Journal Name
Offshore Technology Conference
Hydrate Equilibrium Model for Gas Mixtures Containing Methane, Nitrogen and Carbon Dioxide
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Abstract<p>Gas hydrate formation is considered one of the major problems facing the oil and gas industry as it poses a significant threat to the production, transportation and processing of natural gas. These solid structures can nucleate and agglomerate gradually so that a large cluster of hydrate is formed, which can clog flow lines, chokes, valves, and other production facilities. Thus, an accurate predictive model is necessary for designing natural gas production systems at safe operating conditions and mitigating the issues induced by the formation of hydrates. In this context, a thermodynamic model for gas hydrate equilibrium conditions and cage occupancies of N2 + CH4 and N2 + CO4 gas mix</p> ... Show More
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Publication Date
Thu Nov 17 2022
Journal Name
Journal Of Information And Optimization Sciences
Hybrid deep learning model for Arabic text classification based on mutual information
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Publication Date
Tue Nov 25 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Salivary cortisol among low birth weight 5 years old kindergarten children in relation to dental caries (comparative study)
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Background: Birth weight is a powerful predictor of infant growth and survival. Evidence now shows that children born with low birth weight face an increased risk of chronic diseases and have many health problems including oral health. The aims of this study were to assess the salivary flow rate, viscosity, and salivary cortisol among low birth weight kindergarten children aged 5 years old in Hilla centre, in relation to dental caries and compares them with the normal birth weight children of the same age and gender. Materials and methods: The total sample involved 80 children (40 low birth weights and 40 normal birth weights) aged 5 years old. The diagnosis and recording of severity of dental caries was recorded through the application of

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Publication Date
Tue Nov 25 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Dental caries and salivary Interleukin-6 among preterm postpartum women in relation to baby birth weight (Comparative study)
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Background: The physiologic, biochemical and anatomic changes that occur during pregnancy are extensive and may be systemic or local. However, most of these changes return to pre pregnancy status six weeks postpartum. The aim of the study was to investigate the effect of dental caries among preterm postpartum women and it's relation to baby birth weight and salivary interleukin-6 (IL-6). Materials and methods: 66 postpartum women were examined, 33 preterm postpartum women (study group) and 33 full term postpartum women (control group). Dental caries was recorded using, decayed, missing and filled surfaces index, also assess the decayed lesion by severity. Salivary samples were taken from all subjects to estimate salivary IL-6 levels. Babie

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Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Comparative study on Various Tube Voltages and Contrast Media Doses in CT Pulmonary Angiography to detect Pulmonary Thromboembolism
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Background: Lowering the amount of iodinated contrast material and tube voltage may increase pulmonary artery opacification and thrombus identification without compromising picture quality.

Objectives: To explore the efficiency of using lower tube voltage and a lower contrast medium dose for conducting computed tomography for pulmonary angiography (CTPA) aiming to increase its accuracy in detecting pulmonary thromboembolism (PTE).

Subjects and Methods:100 patients scheduled for CTPA with a preoperative diagnosis of PTE were grouped into two: group A, (50 patients) got 1 mL/kg at 120 kV and group B, (50 patients) received 0.5 mL/kg at 80 kV.The tec

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Publication Date
Sun Dec 20 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The use of Auditors the Islamic Financial Engineering tool for Assessing Funding Risk Management in Islamic Banks: Applied research on a sample of Islamic banks
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Experience the Islamic financial industry faces many challenges, most notably the lack of proper risk management tools that meet the requirements of legality and economic efficiency advantage from another side, so it requires the search for innovative ways to manage the risk of Islamic banking, Islamic finance industry is manufacture up-to-date, if compared with the financial industry (traditional), which increases the problematic of risk management in the Islamic financial industry nature of treatment which should be compatible with Islamic law, as well as economic efficiency, thereby Progress came the importance of research to highlight the entrance to Islamic financial engineering and the goals sought to be achieved through the use of

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