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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 Aug 01 2021
Journal Name
Materials Today: Proceedings
A review of automatic history matching
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Publication Date
Tue Sep 28 2021
Journal Name
Journal Of The College Of Education For Women
Social Safety Nets and Sustainable Development in Fragile Environments: A Field Social Study of Slums in the City of Baghdad/Al-Karkh: هبة صالح مهدي, عدنان ياسين مصطفى
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Almost human societies are not void of poverty, as the latter accompanied the emergence of humanity, and it, thus, represents an eternal problem. To advance an individual's reality and raise the level of the poor social classes, social security networks have been established. Such networks operate in society following social systems and laws to provide food, and material support. Besides, such networks help to rehabilitate the individual academically and vocationally. They empower vulnerable groups through the establishment of courses and workshop, provide (conditional) subsidies related to the health and educational aspects in order to achieve the sustainable development goals of (2030), and apply developmental roles of social safety ne

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of weighted estimated method and proposed method (BEMW) for estimation of semi-parametric model under incomplete data
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Generally, statistical methods are used in various fields of science, especially in the research field, in which Statistical analysis is carried out by adopting several techniques, according to the nature of the study and its objectives. One of these techniques is building statistical models, which is done through regression models. This technique is considered one of the most important statistical methods for studying the relationship between a dependent variable, also called (the response variable) and the other variables, called covariate variables. This research describes the estimation of the partial linear regression model, as well as the estimation of the “missing at random” values (MAR). Regarding the

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Publication Date
Mon Dec 28 2020
Journal Name
Journal Of The College Of Education For Women
Ethics-Breaking Crimes: A Social Field Study in Baghdad City: حنين حسن عبد الله, و عدنان ياسين مصطفى
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Crime has become a phenomenon associated with human socialization.  Wherever human groups are found, a crime, which differs from one society to another, is found. It is one of the most dangerous social issues that undermines the solidarity of a given society. This is because it establishes a takeoff from community's norms, values, customs and traditions, and thus turns into a danger to the lives of people, groups and society that threatens its strength and security. The paper focuses on the crimes that violate the social law, like child rape, incest and electronic extortion, which are increasing in size, increasing as a result their repercussions on the human society. The study seeks several objectives, including: examining the natu

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Publication Date
Tue Jan 03 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Knowledge, Attitudes, and Perceptions about COVID-19 and its Vaccine among Patients with Rheumatoid Arthritis: A Qualitative Study
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Background: Despite the importance of vaccines in preventing COVID-19, the willingness to receive COVID-19 vaccines is lower among RA patients than in the general population. Objective: To determine the extent of COVID-19 knowledge among RA patients and their attitudes and perceptions of COVID-19 vaccines. Methods: A qualitative study with a phenomenology approach was performed through face-to-face, individual-based, semi-structured interviews in the Baghdad Teaching Hospital, Baghdad, Iraq, rheumatology unit. A convenient sample of RA patients using disease-modifying anti-rheumatic drugs was included until the point of saturation. A thematic content analysis approach was used to analyze the obtained data. Results: Twenty-five RA pa

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Publication Date
Wed Jan 12 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Adherence and Beliefs to Adjuvant Hormonal Therapy in Patients with Breast Cancer: A Cross-Sectional Study (Conference Paper) #
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  Breast cancer is the most common cancer among women over the world. To reducing reoccurrence and mortality rates, adjuvant hormonal therapy (AHT) is used for a long period. The major barrier to the effectiveness of the treatment is adherence. Adherence to medicines among patients is challenging. Patient beliefs in medications can be positively or negatively correlated to adherence. Objectives: To investigate the extent of adherence and factors affecting adherence, as well as to investigate the association between beliefs and adherence in women with breast cancer taking AHT. Method: A cross-sectional study included 124 Iraqi women with breast cancer recruited from Middle Euphrates

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Publication Date
Sat Dec 31 2016
Journal Name
Al-kindy College Medical Journal
H1N1 INFLUENZA VERSUS SEASONAL INFLUENZA MORBIDITY AND MORTALITY: A PROSPECTIVE STUDY IN AL-KINDY TEACHING HOSPITAL/ IRAQ-BAGHDAD
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Background: H1N1 influenza pandemic or swine flu was an influenza pandemic first described in Iraq in October 2009 .The virus appeared to be anew strain of H1N1 causes wide range of morbidity and mortality among different genders and age groups as part of worldwide pandemics.Seasonal flu is a contagious respiratory illness caused by influenza viruses that infect the nose, throat, and lungs. It can cause mild to severe illness, and at times can lead to death. The best way to prevent the flu is by getting a flu vaccine each year.

Objectives: Is to determine the morbidity and mortality in different age groups in patients with H1N1 influenza versus those patients with seasonal influenza who were admitted at the same time to AL-kindy

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Publication Date
Tue Aug 23 2022
Journal Name
Journal Of Craniofacial Surgery
Differences Between Impression Stone Pouring and Digital Pouring in Fully Guided Dental Implant Surgery: A Prospective Clinical Study
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Publication Date
Wed Jun 01 2011
Journal Name
Journal Of The College Of Languages (jcl)
From Personal Issues to National Concerns: A Study in E.M Forster’s Where Angels Fear to Tread & Howards End
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            E.M. Forster (1879-1970) is one of the important novelists who dealt with the personal and social lives of the people in England during the early beginning of the twentieth century. During his literary career, he developed gradually his views about man and his position in society.

 In his first novel, Where Angels Fear to Tread (1902), the focus is laid on local and personal issues in the lives of the characters. It is limited to the relations between neighbours in small communities. Though the setting is shifted to Italy, Forster does not make full use of this shift to present cultural or racial conflicts; rather he limits his plot to the private tr

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Publication Date
Sat Feb 09 2019
Journal Name
Journal Of The College Of Education For Women
Female displacement phenomenon between dispersion and incorporation A field study in Female Training House - Baghdad Wasan mohsin hasan
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Vagrancy is global problem, but its geographical distribution differs from one society
to another and from one place to another inside the same society.Till now there isn't a real factor that can explain the phenomenon, spite that economy plays aconstituent and distinguishing part, and spite the fact that Vagrancy is considered a realdeviation that can be compared with criminality level, and cannot be separated from its effecton family, local society and school. In addition to unprecedented work under heavily pressurethat attack to a minimum protection and safety. Vagrant may be a child, a teen, a young, or
even an old man. Vagrancy thus means different people with different ages and not onlyprecisely children. Vagrant is not neces

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