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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
Sun Mar 01 2009
Journal Name
Al-khwarizmi Engineering Journal
A Proposed Artificial Intelligence Algorithm for Assessing of Risk Priority for Medical Equipment in Iraqi Hospital
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This paper presents a robust algorithm for the assessment of risk priority for medical equipment based on the calculation of static and dynamic risk factors and Kohnen Self Organization Maps (SOM). Four risk parameters have been calculated for 345 medical devices in two general hospitals in Baghdad. Static risk factor components (equipment function and physical risk) and dynamics risk components (maintenance requirements and risk points) have been calculated. These risk components are used as an input to the unsupervised Kohonen self organization maps. The accuracy of the network was found to be equal to 98% for the proposed system. We conclude that the proposed model gives fast and accurate assessment for risk priority and it works as p

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Publication Date
Mon Sep 01 2014
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Using Lean Accounting in Simplifying and Modifying Financial Reports (Focus on Value Stream): A practical Study in AL- Hayat Soft Drinks and Mineral Water Company
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With the advent of the globalization, the rapid development in technology and the intensity of competition companies attemptto maintain competition advantages and retain customers. The traditional methods in managerial accounting become irrelevance to achieve the objectives of these companies especially with the rapid changes in modern manufacturing environment .Thus there is a need to new tools in accounting such as lean accounting, which is considered as a costing method that support creating value for the customer by costing the entire value stream, eliminating waste in the accounting process, reduced lead time, improved quality, lowered time delivery and increased available capacity. Using value stream focuses not only on the waste&n

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Publication Date
Mon Jun 30 2025
Journal Name
Acta Logistica
A business continuity-based framework for risk management in smart supply chains: a fuzzy multi-criteria decision-making approach
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The aim of this study is to develop a novel framework for managing risks in smart supply chains by enhancing business continuity and resilience against potential disruptions. This research addresses the growing uncertainty in supply chain environments, driven by both natural phenomena-such as pandemics and earthquakes—and human-induced events, including wars, political upheavals, and societal transformations. Recognizing that traditional risk management approaches are insufficient in such dynamic contexts, the study proposes an adaptive framework that integrates proactive and remedial measures for effective risk mitigation. A fuzzy risk matrix is employed to assess and analyze uncertainties, facilitating the identification of disr

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Publication Date
Thu Aug 01 2019
Journal Name
مجلة العلوم الاقتصادية والإدارية
Improving" Jackknife Instrumental Variable Estimation method" using A class of immun algorithm with practical application
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Improving" Jackknife Instrumental Variable Estimation method" using A class of immun algorithm with practical application

Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
A Solution of Second Kind Volterra Integral Equations Using Third Order Non-Polynomial Spline Function
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In this paper, third order non-polynomial spline function is used to solve 2nd kind Volterra integral equations. Numerical examples are presented to illustrate the applications of this method, and to compare the computed results with other known methods.

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Publication Date
Mon Jan 01 2018
Journal Name
Ndt & E International
Porosity evaluation of in-service thermal barrier coated turbine blades using a microwave nondestructive technique
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Publication Date
Tue Jun 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Treatment of Al-Muthanna Petroleum Refinery Wastewater by Electrocoagulation Using a Tubular batch Electrochemical Reactor
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Abstract<p>An electrocoagulation process has been used to eliminate the chemical oxygen demand (COD) from wastewaters discharged from the Al-Muthanna petroleum refinery plant. In this process, a circular aluminum bar was used as a sacrificial anode, and hallow cylinder made from stainless steel was used as a cathode in a tubular batch electrochemical Reactor. Impacts of the operating factors like current density (5-25mAcm<sup>-2</sup>), NaCl addition at concentrations (0-2g/l), and pH at values (3-11) on the COD removal efficiency were studied.</p><p>Results revealed that the increase in current density increases the COD removal efficiency, whereas an increase</p> ... Show More
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Publication Date
Mon Jun 01 2015
Journal Name
Conference: 8th International Conference And Exhibition On Design And Production Of Machines And Dies/molds
Design, Construction, and Controlling of A Shaped Metal Deposition Machine Using Arc Metal-Wire System
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Publication Date
Sat Apr 30 2022
Journal Name
Eastern-european Journal Of Enterprise Technologies
Improvement of noisy images filtered by bilateral process using a multi-scale context aggregation network
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Deep learning has recently received a lot of attention as a feasible solution to a variety of artificial intelligence difficulties. Convolutional neural networks (CNNs) outperform other deep learning architectures in the application of object identification and recognition when compared to other machine learning methods. Speech recognition, pattern analysis, and image identification, all benefit from deep neural networks. When performing image operations on noisy images, such as fog removal or low light enhancement, image processing methods such as filtering or image enhancement are required. The study shows the effect of using Multi-scale deep learning Context Aggregation Network CAN on Bilateral Filtering Approximation (BFA) for d

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Engineering
A Computational Fluid Dynamics Investigation of using Large-Scale Geometric Roughness Elements in Open Channels
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The hydraulic behavior of the flow can be changed by using large-scale geometric roughness elements in open channels. This change can help in controlling erosions and sedimentations along the mainstream of the channel. Roughness elements can be large stone or concrete blocks placed at the channel's bed to impose more resistance in the bed. The geometry of the roughness elements, numbers used, and configuration are parameters that can affect the flow's hydraulic characteristics. In this paper, velocity distribution along the flume was theoretically investigated using a series of tests of T-shape roughness elements, fixed height, arranged in three different configurations, differ in the number of lines of roughness element

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