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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
Thu Jan 10 2019
Journal Name
The Astrophysical Journal
A Deeply Buried Narrow-line Seyfert 1 Nucleus Uncovered in Scattered Light
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Publication Date
Thu Sep 01 2022
Journal Name
Iraqi Journal Of Computers, Communications, Control And Systems Engineering
A Framework for Predicting Airfare Prices Using Machine Learning
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Many academics have concentrated on applying machine learning to retrieve information from databases to enable researchers to perform better. A difficult issue in prediction models is the selection of practical strategies that yield satisfactory forecast accuracy. Traditional software testing techniques have been extended to testing machine learning systems; however, they are insufficient for the latter because of the diversity of problems that machine learning systems create. Hence, the proposed methodologies were used to predict flight prices. A variety of artificial intelligence algorithms are used to attain the required, such as Bayesian modeling techniques such as Stochastic Gradient Descent (SGD), Adaptive boosting (ADA), Decision Tre

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Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Computer, Communication, Control And System Engineering
A Framework for Predicting Airfare Prices Using Machine Learning
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Many academics have concentrated on applying machine learning to retrieve information from databases to enable researchers to perform better. A difficult issue in prediction models is the selection of practical strategies that yield satisfactory forecast accuracy. Traditional software testing techniques have been extended to testing machine learning systems; however, they are insufficient for the latter because of the diversity of problems that machine learning systems create. Hence, the proposed methodologies were used to predict flight prices. A variety of artificial intelligence algorithms are used to attain the required, such as Bayesian modeling techniques such as Stochastic Gradient Descent (SGD), Adaptive boosting (ADA), Deci

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Publication Date
Fri Nov 09 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Promoting Clinical Breast Examination as A screening Tool for Breast Cancer in Iraq
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Breast cancer constitutes about one fourth of the registered cancer cases among the Iraqi population (1)
and it is the leading cause of death among Iraqi women (2)
. Each year more women are exposed to the vicious
ramifications of this disease which include death if left unmanaged or the negative sequels that they would
experience, cosmetically and psychologically, after exposure to radical mastectomy.
The World Health Organization (WHO) documented that early detection and screening, when coped
with adequate therapy, could offer a reduction in breast cancer mortality; displaying that the low survival rates
in less developed countries, including Iraq, is mainly attributed to the lack of early detection programs couple

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Comparison between Rowatinex and Tamsulosin as a Medical Expulsion Therapy for Ureteral Stone
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The objective of this study is to evaluate the efficacy and safety of rowatinex and tamsulosin in the treatment of patients with ureteric stone.

Forty patients with ureteric stone ranged (4- 12) mm, were included in this study. They were randomized into two groups where the first group includes twenty patients treated with Rowatinex three times daily (Group 1), and the second group includes twenty patients treated with tamsulosin 0.4mg/day (Group 2). All patients were randomly assigned to receive the designed standard medical therapy for a maximum of 3 weeks.

Each group was given an antibiotic as prophylaxis and an injectable non-steroidal anti-inflammatory drug used on demand. At the outpatient clinic all subjects were a

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Publication Date
Sat Nov 01 2025
Journal Name
Journal Of Molecular Liquids
Chitosan salt as a dual-function agent for CO₂ sequestration and acidizing enhancement
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The utilization of carbon dioxide (CO₂) to enhance wellbore injectivity presents a cost-effective and sustainable strategy for mitigating greenhouse gas emissions while improving reservoir performance. This study introduces an environmentally friendly method employing a water-soluble chitosan salt (CS) that generates a carbonated-rich acid solution upon contact with dry CO₂ at 25 °C and 508 psi. CS solutions (100–2000 ppm) were prepared and evaluated for CO₂ uptake, acid generation, and rheological behavior. Results show that 1000 ppm achieves an optimal CO2 uptake (2612 mg/l), with moderate viscosity increase (from 1.52 to 3.37 cp), while higher concentrations exhibit a sharp rise due to polymer-like network formation. Core floodi

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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Practice of Continuous Auditing in accordance with Technology Acceptance Model: An analytical study of a sample of the Iraqi auditing Offices
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Abstract

This paper discusses the essence of the developmental process in auditing firms and offices at the world today. This process is focused on how to adopt the audit concepts which is based on Information and Communication Technology (ICT), including the Continuous Auditing (CA) in particular. The purpose of this paper is to design a practical model for the adoption of CA and its requirements according to the Technology Acceptance Model (TAM). This model will serve as a road map for manage the change and development in the Iraqi auditing firms and offices. The paper uses the analytical approach in reaching to the target results. We design the logical and systematic relations between the nine variable

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Publication Date
Wed Dec 25 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Peaceful settlement as a means of preventing tax: An applied research in the General Commission for Taxation evasion
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The reconciliation of tax reconciliation is one of the legal methods used by the financial authority in Iraq, which is done with the taxpayer

The research dealt with the weakness of tax revenues for many reasons, including tax evasion, which led to the search for ways to reduce evasion to increase the tax revenue, and settlement reconciliation one of these means .

The research proceeded from the premise that the use of a more broadly settled settlement would govern the tax evasion of taxpayers.

The researchers used a series of studies and previous research, books and other sources related to the subject of research, and this was done through the theoretical framework, and the practical aspect that included the fin

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Publication Date
Mon Sep 30 2024
Journal Name
Iraqi Journal Of Science
Use of Scalp Hair as a Biomarker to Determine Airborne Heavy Metal Concentrations for the Academic Laboratory Employees
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Academic chemical laboratories (ACL) are considered public places  the employees come in contact with a variety of pollutants. The aim of the current study was to detect heavy metals levels in the indoor air of ACL in two universities in Baghdad city and assess their levels in the academic employees’ scalp hair as biomarkers. Air samples inside ACL were collected to detect Fe, Cd, Zn, Pb and Cu. Scalp hair samples were collected from 40 adult chemical laboratory employees aged 30-60 years, who worked 5 days/week for 6 hours a day. Personal information relating to employees such as age, duration of exposure, smoking habit and sex, was collected as a questionnaire. The results of this study concluded that academic laboratory employ

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Publication Date
Sun Mar 15 2020
Journal Name
Journal Of Baghdad College Of Dentistry
Radiological age estimation using third molars mineralization in a sample attending orthodontic clinics (A retrospective study)
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Background: The evaluation of the chronological age is a practical method in crime investigation field that assists in identifying individuals to treat them as underage or adult. This study aimed to assess the stages of third molars mineralization in relation to chronological age of Iraqi individuals, determine the gender differences and arches (maxillary/mandibular) differences.

Materials and Methods: A total of 300 orthopantomograms of orthodontic patients were collected according to specific criteria and evaluated visually. The developmental stages of maxillary and mandibular third molars were determined according to Demirjian method. T

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