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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
Tue Aug 26 2025
Journal Name
Journal Of Baghdad College Of Dentistry
An evaluation of three fissure sealants microleakage with presence or absence of bonding agent through time intervals (In vitro study)
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Background: Pit and fissure sealant have been considered an outstanding adjunct to oral health care in the decrease of occlusal caries onset and low progression. The aims of this in vitro study were to evaluate the marginal microleakage of three different types of fissure sealants (SDI, Tg and tetric N-flow) by time interval, one day and 45 days, in the presence or absence of bonding agent among maxillary and mandibular teeth. Materials and methods: Seventy two sound human maxillary and mandibular first premolar teeth were collected which were free from obvious carious lesions. The teeth were randomly divided into two main equal groups, group (1) and group (2), each group consists of (36) teeth involving equal numbers of maxillary and mandi

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Publication Date
Mon May 01 2023
Journal Name
Rimak International Journal Of Humanities And Social Sciences
THE EFFECT OF ARRANGING WOMEN'S ISSUES IN THE IRAQI ELECTRONIC NEWSPAPERS' WEBSITES ON THE COGNITIVE LEVEL OF IRAQI UNIVERSITY FEMALE TEACHERS A FIELD STUDY OF A SAMPLE OF FEMALE TEACHERS AT THE UNIVERSITY OF BAGHDAD
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Women are considered the real power to build societies, as they are half of society, and it is their responsibility to raise generations، as human history testifies to the recording of great names with their giving and achievement in various scientific, social and humanitarian disciplines. Because of the importance of women in our lives, society must give them special care, whether at home or within the community structure to which they belong, so that they contribute to the image that brings about a transformation in the public scene, as well as providing them with support to take charge of bringing about change themselves, and this explains the interest of the press at all levels. Women's issues and topics through various journal

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Publication Date
Thu Jan 01 2009
Journal Name
Journal Of Global Pharma Technology
Contribution of Equilibrium Variables with the High Spike Accuracy of the Position Diagonal Center (4) in the National Volleyball Team Players
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Publication Date
Thu Jul 01 2021
Journal Name
Energy
Experimental investigations of the performance of a flat-plate solar collector using carbon and metal oxides based nanofluids
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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Semiconductors
Bilayer MSe<sub>2</sub> (M = Zr, Hf, Mo, W) performance as a hopeful thermoelectric materials
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Abstract<p>Significant advancements in nanoscale material efficiency optimization have made it feasible to substantially adjust the thermoelectric transport characteristics of materials. Motivated by the prediction and enhanced understanding of the behavior of two-dimensional (2D) bilayers (BL) of zirconium diselenide (ZrSe<sub>2</sub>), hafnium diselenide (HfSe<sub>2</sub>), molybdenum diselenide (MoSe<sub>2</sub>), and tungsten diselenide (WSe<sub>2</sub>), we investigated the thermoelectric transport properties using information generated from experimental measurements to provide inputs to work with the functions of these materials and to determine the </p> ... Show More
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Publication Date
Tue Nov 03 2020
Journal Name
Modern Sport
Exercises based on the phosphogenic energy system to develop the ability to perform with precision and accuracy
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Each sport has its own energy requirements that differ from the energy requirements of other sports, and a different method is used in each of them, so the trainer must first rely on the principle of privacy in training first, that is, privacy according to the working energy system, that is, he defines the controlling energy system In that event, and how the muscles use the available energy to perform according to the energy production systems. As we find the serving skill is the first volleyball skill with which the team starts the match in order to be able to gain points directly, through knowledge it turns out that there is a weakness in the skill performance, especially the skill of serving and being The key to victory for volle

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Publication Date
Tue Dec 12 2017
Journal Name
Al-khwarizmi Engineering Journal
Model Reference Adaptive Control based on a Self-Recurrent Wavelet Neural Network Utilizing Micro Artificial Immune Systems
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Abstract 

This paper presents an intelligent model reference adaptive control (MRAC) utilizing a self-recurrent wavelet neural network (SRWNN) to control nonlinear systems. The proposed SRWNN is an improved version of a previously reported wavelet neural network (WNN). In particular, this improvement was achieved by adopting two modifications to the original WNN structure. These modifications include, firstly, the utilization of a specific initialization phase to improve the convergence to the optimal weight values, and secondly, the inclusion of self-feedback weights to the wavelons of the wavelet layer. Furthermore, an on-line training procedure was proposed to enhance the control per

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Publication Date
Thu Mar 25 2021
Journal Name
Modern Sport
The effect of physical exertion training using a vertimax device in developing the characteristic strength with speed and the skill of shooting by jumping in front - high with the hand ball for youth
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The research problem has crystallized and in light of these capabilities, the level of performance depends on the application of modern training methods based on actual experimentation, and those methods aim to develop the components of achievement in this competition, including the quantities of exerting the distinctive strength with speed for the arms and feet, which reflects on good skillful performance because the skill of shooting by jumping forward and high forms A major role in achieving goals during the competition that qualifies the team to win, and through the follow-up of the researcher in the field and academic field, I noticed that there is a weakness in some physical abilities, which affects performance and skill level

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