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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 Jan 01 2020
Journal Name
Solid State Technology
Image Fusion Using A Convolutional Neural Network
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Image Fusion Using A Convolutional Neural Network

Publication Date
Fri Jun 20 2025
Journal Name
Bulletin Of The Iraq Natural History Museum
A NEW RECORD OF TWO NEMATODES, MESORHABDITISFRANSENI FUCHS, 1933 (MESORHABDITIDAE) AND PRATYLENCHUSGOODEYI SHER AND ALLEN, 1953 (PRATYLENCHIDAE) WITH MOLECULAR DESCRIPTION FROM IRAQ
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rhabditid Mesorhabditis franseni Fuchs, 1933 (Family, Mesorhabditidae) and pratylenchid nematode Pratylenchus goodeyi Sher and Allen, 1953 (Family, Pratylenchidae). They were illustrated by molecular aspects. All specimens of both genera were cultured and reproduced for DNA extraction. M. franseni (IRQ.ZAh2 PP528819.1 isolate) was characterized. P. goodeyi (IRQ.ZAh5 PP535537 isolate) was also characterized. Selected specimens of these two species were molecularly characterized using the partial ITS-rRNA gene sequences. The ITS-rRNA sequence of IRQ.ZAh2 PP528819.1 isolate had a range of (98.62%-100%) sequence homology with ITS-rRNA sequence of M. franseni available in NCBI database. While, the ITS-rRNA sequence of IRQ.ZAh5 PP535537 isolate h

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Publication Date
Sat Dec 15 2018
Journal Name
Journal Of The College Of Education For Women
Social responsibility of kindergarten teachers Eligibility and Government (Comparative Study)
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      The present research aims to identify the social responsibility of the kindergarten teachers of the civil and governmental schools (comparative study)? For the purpose of achieving the objectives of the research, the following formulas were formulated:

- Are there statistically significant differences at the level of (0.05) among the kindergarten teachers in the social responsibility scale?

 The current research was limited to kindergarten teachers (governmental and non-governmental) in the Directorate General of Education Baghdad Rusafa / Second.

The main research sample consisted of (100) teachers, (50) teachers from government kindergartens and (50) female kindergarten teache

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Publication Date
Wed Oct 11 2023
Journal Name
Journal Of Educational And Psychological Researches
Earthly Identity of Public and Private Kindergarten Children Comparative Study
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The study is concerned with the problem of the earthly identity of kindergarten children by verifying its aims in identifying the earthly identity of the first level of kindergarten children and the earthly identity of both levels of the kindergarten. The research also aims to identify the earthly identity of male and female kindergarten children. The study population is represented in public and private kindergartens on both sides of Baghdad city, Karkh & Rusafa for the academic year (2022-2023). The earthly identity test in its final form consisted of (10) items. The test was administered to a sample of (400) children in public and private kindergartens, who were selected randomly. The results showed that kindergarten children have

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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Administrative competencies in many of Iraqi public Organizations: comparative study.
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Competencies topic in general , and Administrative competencies in specific, are considered as important subject in the contemporary administrative literature in all countries as well as in public and privet Organizations. For this reason, we have need to study those competencies in many Iraqi Organizations.

Two Organizations wer chosen for this research one of them is the Institution of taxation, and the other is the General company of Electric the data and information related to the research have been collected by desined questioner which has been given to a sample of (50) persions divided eqully between the two maintioned organizations.

The results of the study had differences

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Publication Date
Mon Jan 01 2018
Journal Name
Biochem. Cell. Arch.
Comparative anatomical study of genus Oxalis L. (Oxalidaceae) in Iraq
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The present study included the collection of fresh samples of species of genus Oxalis and examined the anatomical characteristics of the stem, scape, petiole, leaf and pedicel

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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
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
Wed Oct 28 2015
Journal Name
International Journal Of Medicine And Pharmaceutical Sciences (ijmps
THE STUDY OF NUCLEAR REACTIONS FOR PRODUCTION OF ISOTOPES FOR MEDICAL RADIOACTIVE ARSENIC BY USING DIFFERENT CROSS SECTIONS
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This presented study is to make comparison of cross sections to produce 71As, 72As, 73As and 74As via different reactions with particle incident energy up to 60 MeV of alpha 100 MeV of proton as a part of systematic studies on particle-induced activations on enriched Ge, Ga, Rb and Nb targets and neutron capture. Theoretical calculation of production yield, and suggestion of optimum reaction to produce 71As, 72As, 73As and 74As, based on the main published and approved experimental results of excitation functions were calculated.

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Publication Date
Thu Feb 12 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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