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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
Fri Sep 23 2022
Journal Name
Specialusis Ugdymas
Intrusion Detection System Techniques A Review
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With the high usage of computers and networks in the current time, the amount of security threats is increased. The study of intrusion detection systems (IDS) has received much attention throughout the computer science field. The main objective of this study is to examine the existing literature on various approaches for Intrusion Detection. This paper presents an overview of different intrusion detection systems and a detailed analysis of multiple techniques for these systems, including their advantages and disadvantages. These techniques include artificial neural networks, bio-inspired computing, evolutionary techniques, machine learning, and pattern recognition.

Publication Date
Thu Feb 24 2022
Journal Name
Journal Of Educational And Psychological Researches
Statistical analysis from a Gender perspective
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This research is a theoretical study that deals with the presentation of the literature of statistical analysis from the perspective of gender or what is called Engendering Statistics. The researcher relied on a number of UN reports as well as some foreign sources to conduct the current study. Gender statistics are defined as statistics that reflect the differences and inequality of the status of women and men overall domains of life, and their importance stems from the fact that it is an important tool in promoting equality as a necessity for the process of sustainable development and the formulation of national and effective development policies and programs. The empowerment of women and the achievement of equality between men and wome

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Publication Date
Mon Apr 15 2019
Journal Name
Proceedings Of The International Conference On Information And Communication Technology
A steganography based on orthogonal moments
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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
SBOA: A Novel Heuristic Optimization Algorithm
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A new human-based heuristic optimization method, named the Snooker-Based Optimization Algorithm (SBOA), is introduced in this study. The inspiration for this method is drawn from the traits of sales elites—those qualities every salesperson aspires to possess. Typically, salespersons strive to enhance their skills through autonomous learning or by seeking guidance from others. Furthermore, they engage in regular communication with customers to gain approval for their products or services. Building upon this concept, SBOA aims to find the optimal solution within a given search space, traversing all positions to obtain all possible values. To assesses the feasibility and effectiveness of SBOA in comparison to other algorithms, we conducte

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Publication Date
Tue May 26 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of en-masse retraction using microimplant versus conventional techniques: An in vitro study
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Background: The study aimed to investigate the effect of different techniques of en masse retraction on the vertical and sagittal position, axial inclination, rate of space closure, and type of movement of maxillary central incisor. Materials and methods: A typodont simulation system was used (CL II division 2 malocclusion). Three groups were used group 1(N=10, T-loop), group 2(N=10, Time-Saving loop), and group 3(N=10, Microimplant). Photographs were taken before and after retraction and measurements were made using Autodesk AutoCAD© software 2010. Kruskal-Wallis one-way analyses of variance and Mann-Whitney U test (p?0.05) were used. Results: The rate of space closure showed no significant difference among the three groups (p?0.05), whi

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Publication Date
Sun Oct 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Achievement of Product Quality by Using Organizational Agility Case Study In Numan Public Company
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Helps to use the mechanics of organizational agility in improving product quality by reducing waste or reduce it by removing activities that do not add value, which is the main reason for inefficiency and low productivity and increase costs, so the difficulty of changing administrative decisions to cope with internal and external changes to keep up with market trends renewable are the basic issue that research seeks to be addressed through the adoption of mechanisms of organizational agility, which will be reflected in bottom line in a positive way in improving the quality of products, and thus lies Applied important to look at the light of the results achieved and in which they can know the nature of the relationship between the

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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
Kinetic and Theoretical Study of Removal Gentian Violet from Aqueous Solution Using Stachy Plant
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     The main parameters and methods influencing the removal of Gentian Violet (GV) dye from aqueous media were investigated using a stachy plant in this study. The surface of the stachy plant was determined using FTIR spectra. Adsorption is influenced by the adsorbent's characteristic groups. The research took into account the usual conditions for GV dye adsorption by the stachy plant, such as the impact of contact time. Mass dosage , after 0.3 g the amount of adsorbed dye declines. Study pH and ionic strength, the results obtained showed that at pH 3 the largest adsorption of (GV) was seen, while at pH 9, the lowest adsorption was observed  at 298 K, the adsorption kinetics and equilibrium constants were achieved, and the equilibr

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Publication Date
Wed Sep 26 2018
Journal Name
Journal Of Research In Ecology
Study of changes using biochemical markers in albino mice after acute exposure to acetamiprid
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The present study aimed to investigate the acetamiprid effects on biochemical aspects in albino mice. Thirty albino mice at the age of 6-8 weeks and average weight 25±5 g were divided into three groups each having ten (10) healthy mice. The first group was orally administrated with distilled water while the second and third groups were orally administrated with 50 mg/mL and 100 mg/mL respectively of acetamprid (0.1 mL) daily for one week. LD50 of acetamiprid was measured and found to be 200 mg/kg. The parameters of evaluations included liver function using Aspartate Aminotransferase (AST), Alanine Aminotransferase (ALT) and Alkaline Phosphatase (ALP). Lipid profile was anal

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Publication Date
Tue Jan 05 2016
Journal Name
Iraqi Journal Of Science
Local Study of blaCTX-M genes detection in Proteus spp. by using PCR technique
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n this study, 25 clinical isolates of Proteus spp. were collected from urine, wounds and burns specimens from different hospitals in Baghdad city, all isolates were identified by using different bacteriological media, biochemical assays and Vitek-2 system. It was found that 15 (60%) isolates were identifies as Proteus mirabilis and 10 (40 %) isolates were Proteus vulgaris. The susceptibility of P. mirabilis and P. vulgaris isolates towards cefotaxime was (66.6 %) and (44.4 %) respectively; while the susceptibility of P. mirabilis and P. vulgaris isolates towards ceftazidime was (20%). Extended spectrum β-lactamses producing Proteus was (30.7 %). DNA of 10 isolates of P. mirabilis and 4 isolates of P. vulgaris were extracted and de

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Study photometric properties of spiral galaxy NGC 4448 using CCD camera with multiband filters
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The goal of our study is to perform detailed multiband surface photometry of the spiral galaxy NGC 4448 and its brightest star-forming regions. The structure and composition of the stellar population in the surface brightness galaxy NGC 4448 was studied using BVR CCD photometry. The observations were obtained on the 1.88 m optical telescope of Kottamia Astronomical Observatory (KAO), Egypt. A two-dimensional decomposition of the galaxy bulge and disk components is carried out. A powerful star forming region is observed near the galactic center. Based on the positions of the various components of the galaxy in two color diagrams. From the observations, the surface brightness profiles, Ellipticity profiles, position angle profiles and colo

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