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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 Apr 01 2018
Journal Name
Journal Of Educational And Psychological Researches
Educational Thought of Ibn Sahnun and al-Kabasi: comparative study
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This study aims to illustrate and compare the perspectives of Ibn Sahnun and    al-Kabasi about educational system. To this end, the researcher adopted the inductive-analytical approach to analyze their educational perspectives. The study included two chapters: one to give an overview of the life of Ibn Sahnun and al-Kabasi and the other to analyze their perspectives. The findings revealed Ibn Sahnun and al-Kabasi confirmed that compliance with the Islamic rules is an essential condition over all aspects. As for Ibn Sahnun pointed out to the important of teaching Quran as a basic reference and guide of Muslim daily-life skills and behaviors. On the other hand, al-Kabasi focused on the creation and religion as two-main aspe

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Publication Date
Thu Dec 13 2018
Journal Name
Al-adab Journal
A Victim of "Love": A Study of Beatrice’s Character in "Rappaccini's Daughter" By Nathanial Hawthorne
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Nathaniel Hawthorne (1804-1864) has been widely known for his special interest in the female characters. In many of his novels, he narrates the conditions, values, and the institutions that surround and control the life of women, leading them to be victims. In “Rappaccini’s Daughter” (1844), the heroine, Beatrice is created to be victimized by her loved ones (her father and lover). This paper focuses on the term “victim,” it shows its aspects through the development of Beatrice’s character. The paper also studies a female character in the male-dominated society, to show the cruelty done to her, and how she is considered to be a second rate person, who is unable to live normally, or at least to save herself from dea

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Publication Date
Mon May 29 2023
Journal Name
Rawal Medical Journal
Comparative prospective study of knee pain in medial pararpatellar and transpatellar entry for interlocking nail fixation of tibia fracture
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Objective: To compare two insertion techniques of intramedullary interlocking nails (medial parapatellar versus intrapatellar insertion) in patients with tibial fractures. Methodology: This study was performed at Al-Kindy Teaching Hospital from August 2020 until March 2022. All 32 patients with tibial fractures (29 males and 3 females) were included for tibial closed nail fixation and then followed up for 6 months. We categorized these patients into two groups; Group A (16 patients), those treated by medial parapatellar insertion of an interlocking nail, and Group B (16 patients) with transpatellar tibial nail insertion. All patients were treated by the same surgical team. Results: The range of movement in two weeks (from extension

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Publication Date
Mon May 01 2017
Journal Name
Ieee International Electrical Machines & Drives Conference Ieee (iemdc2017), Miami, Usa
The effect of power converter on the design of a Linear Alternator for use with a Joule Cycle-Free Piston Engine
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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Impact of Culture Media Composition, Nutrients Stress and Gamma Radiation on Biomass and Lipid of the Green Microalga, Dictyochloropsis splendida as a Potential Feedstock for Biodiesel Production
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Biodiesel production from microalgae depends on the biomass and lipid production. Both biomass and lipid accumulation is controlled by several factors. The effect of various culture media (BG11, BBM, and Urea), nutrients stress [nitrogen (N), phosphorous (P), magnesium (Mg) and carbonate (CO3)] and gamma (γ) radiation on the growth and lipid accumulation of   Dictyochloropsis splendida were investigated. The highest biomass and lipid yield of D. splendida were achieved on BG11 medium. Cultivation of D. splendida in a medium containing 3000 mg L−1 N, or 160 mg L−1 P, or 113 mg L−1 Mg, or 20 mg L-1 CO3, led to enhanced growth rate. While u

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Publication Date
Sun Mar 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Study of direct marketing methods and identificationThe suitability of each of them for application in the Iraqi marketAn analytical study of the views of a sample of wholesalers in Baghdad
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Study of Direct Marketing techniques and determining the scope of the suitability of each of them in the application in the Iraqi market - An analytical and explorative study for sample of views for wholesaler in Baghdad. The essential idea of the research is to go into the most important concepts which have been mentioned in the direct marketing and determining its current and most important techniques and knowing the scope of applying these techniques in Baghdad main markets (Karrada, Jamilah, shorja, Baya area, zeyouna and new Baghdad) and which of those techniques most applicable in these markets. The research took a sample of (100) wholesalers who practice the activities of selling nutritional items, auto and outs spare part

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Publication Date
Sun Jan 27 2019
Journal Name
Civil Engineering Journal
Prediction of Sediment Accumulation Model for Trunk Sewer Using Multiple Linear Regression and Neural Network Techniques
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Sewer sediment deposition is an important aspect as it relates to several operational and environmental problems. It concerns municipalities as it affects the sewer system and contributes to sewer failure which has a catastrophic effect if happened in trunks or interceptors. Sewer rehabilitation is a costly process and complex in terms of choosing the method of rehabilitation and individual sewers to be rehabilitated.  For such a complex process, inspection techniques assist in the decision-making process; though, it may add to the total expenditure of the project as it requires special tools and trained personnel. For developing countries, Inspection could prohibit the rehabilitation proceeds. In this study, the researchers propos

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Publication Date
Sat Dec 31 2022
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Robust Circular S and Circular Least Squares Estimators for Circular Regression Model using Simulation
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In this paper, the Monte-Carlo simulation method was used to compare the robust circular S estimator with the circular Least squares method in the case of no outlier data and in the case of the presence of an outlier in the data through two trends, the first is contaminant with high inflection points that represents contaminant in the circular independent variable, and the second the contaminant in the vertical variable that represents the circular dependent variable using three comparison criteria, the median standard error (Median SE), the median of the mean squares of error (Median MSE), and the median of the mean cosines of the circular residuals (Median A(k)). It was concluded that the method of least squares is better than the

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Publication Date
Thu Jan 29 2026
Journal Name
Modern Sport
An analytical study of some of the deterministic variables of the stage of advancement and its relation to the accuracy of the performance of the skill of high jump correction
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Publication Date
Wed Oct 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
The impact properties of strategic thinking in the stages of the application Business process re-engineering: A survey Study of the consultant of a sample of managers and their assistants and consultants in the General Company for Cotton Industries
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Need organizations today to move towards strategic thinking which means analyzing situations faced by particular challenges of change in the external environment, which makes it imperative for The Organization That to reconsider their strategies and orientations and operations, a so-called re-engineering to meet those challenges and pressures, to try to achieve improvement root in the installation of the organization and methodscompletion of its work towards achieving high levels of performance and that is reflected to achieve its objectives, and this is what aims to Current search to deal with implications characteristics of strategic thinking in the stages of application re-engineering business of the company General Industries

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