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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 Dec 01 2019
Journal Name
Baghdad Science Journal
Comparison of Some Suggested Estimators Based on Differencing Technique in the Partial Linear Model Using Simulation
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In this paper new methods were presented based on technique of differences which is the difference- based modified jackknifed generalized ridge regression estimator(DMJGR) and difference-based generalized  jackknifed ridge regression estimator(DGJR), in estimating the parameters of linear part of the partially linear model. As for the nonlinear part represented by the nonparametric function, it was estimated using Nadaraya Watson smoother. The partially linear model was compared using these proposed methods with other estimators based on differencing technique through the MSE comparison criterion in simulation study.

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Publication Date
Fri Apr 12 2019
Journal Name
Journal Of Economics And Administrative Sciences
Importance of Banking Merger To Promote Iraqi Banks Faltering and Slow Using The Logistic Regression Model
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Abstract

The research examined with the importance banking merger to address the situation of Troubled banks in Iraq, Through The use of Logistic Regression Model. . The study attempted to present a conceptual aspect of banking merger and logistic regression, as well as the applied aspect which includes a sample consisting of six private Iraqi banks, and the hypothesis of the study is that the promotion of mergers among banks has positive impacts on improving the efficiency of performance of troubled banks, which contributes to the increase of banking services, raise of their financial indicators and the high liquidity and profits of the new banking entity as it is a way to overcome the prevailing banking crises.

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Publication Date
Thu Jan 04 2024
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Creative accounting practices for supply contracts and the role of internal audit in reducing them: An exploratory study on a sample of industrial companies in Iraq
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Abstract:

                The internal control is the tool through which it is possible to verify and ensure the implementation of tasks in accordance with the established plans and programs and to evaluate the level of performance that is implemented within the different companies.

A guarantee from the supplier with the absence of a specialized technical committee that follows up the stages of implementing the contract and disbursing all amounts of financial dues to the supplier before completing the implementation of the contract and overlooking the non-implementation of some clauses of the contract by the committee in charge of

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Publication Date
Thu Nov 03 2022
Journal Name
Sensors
A Novel Application of Deep Learning (Convolutional Neural Network) for Traumatic Spinal Cord Injury Classification Using Automatically Learned Features of EMG Signal
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In this study, a traumatic spinal cord injury (TSCI) classification system is proposed using a convolutional neural network (CNN) technique with automatically learned features from electromyography (EMG) signals for a non-human primate (NHP) model. A comparison between the proposed classification system and a classical classification method (k-nearest neighbors, kNN) is also presented. Developing such an NHP model with a suitable assessment tool (i.e., classifier) is a crucial step in detecting the effect of TSCI using EMG, which is expected to be essential in the evaluation of the efficacy of new TSCI treatments. Intramuscular EMG data were collected from an agonist/antagonist tail muscle pair for the pre- and post-spinal cord lesi

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Publication Date
Fri Apr 01 2022
Journal Name
Separation And Purification Technology
Application of central composite design approach for optimisation of zinc removal from aqueous solution using a Flow-by fixed bed bioelectrochemical reactor
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Publication Date
Fri Apr 01 2022
Journal Name
Separation And Purification Technology
Application of central composite design approach for optimisation of zinc removal from aqueous solution using a Flow-by fixed bed bioelectrochemical reactor
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Publication Date
Tue Mar 06 2018
Journal Name
Bulletin Of Chemical Reaction Engineering & Catalysis
The Impact of Hydrogen Peroxide as An Oxidant for Solvent-free Liquid Phase Oxidation of Benzyl Alcohol using Au-Pd Supported Carbon and Titanium Catalysts
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The solvent free oxidation of benzyl alcohol was conducted employing Au and Pd supported catalysts, while utilizing hydrogen peroxide 35% (H2O2) as the oxidant, H2O2 is  very cheap, mild, and an environment friendly reagent, which produced water as the only by-product. Various proportions of Au-Pd catalysts on carbon and titanium oxide activated as supports were synthesized through the use of sol immobilization catalyst synthesis technique. Characterization of the synthesized catalysts was performed using X-Ray Diffraction (XRD), Brunauer-Emmett-Teller (BET), Field Emission Scanning Electron Microscopy (FESEM), and Transmission Electron Microscopy (TEM). It was found that the synthesized Au-Pd/ activated carbon catalyst was  benef

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Publication Date
Sat Mar 02 2024
Journal Name
International Development Planning Review
EXTRAPOLATION OF THE MACHINE AND ITS EFFICIENCY IN DEVELOPING THE SKILL PERFORMANCE AND ACCURACY OF DRIBBLING IN YOUTH FOOTBALL
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Relying on modern work strategies, such as adopting scientific inductions, consolidates the information in the learner’s memory, develops the skill work of the football player, and raises the efficiency of their motor abilities. From this standpoint, the researcher, who is a teacher at the University of Baghdad, College of Physical Education and Sports Sciences, and follows most of the sports club teams in youth football, believes that there must be From extrapolations through the machine and employing it in the field to serve the skill aspect and benefit from scientific technology in development and making it a useful tool to serve the sports field in football, as the goal of the research was the efficiency of machine extrapolation in de

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Publication Date
Mon Jul 01 2013
Journal Name
2013 35th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society (embc)
Protocol for site selection and movement assessment for the myoelectric control of a multi-functional upper-limb prosthesis
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Publication Date
Mon Jun 01 2020
Journal Name
P J M H S
The influence of Breast Cancer Molecular Subtypes on Metastatic pattern in Iraqi patients
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