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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
Mon Mar 01 2010
Journal Name
Basrah Journal Of Science
Hiding Three Images at one image by Using Wavelet Coefficients at Color Image
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
A Comparison Between the Theoretical Cross Section Based on the Partial Level Density Formulae Calculated by the Exciton Model with the Experimental Data for (_79^197)Au nucleus
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In this paper, the theoretical cross section in pre-equilibrium nuclear reaction has been studied for the reaction  at energy 22.4 MeV. Ericson’s formula of partial level density PLD and their corrections (William’s correction and spin correction) have been substituted  in the theoretical cross section and compared with the experimental data for  nucleus. It has been found that the theoretical cross section with one-component PLD from Ericson’s formula when  doesn’t agree with the experimental value and when . There is little agreement only at the high value of energy range with  the experimental cross section. The theoretical cross section that depends on the one-component William's formula and on-component corrected to spi

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Publication Date
Thu Dec 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Usage of non-linear programming in building a mathematical model for production planning according to discount constraints put on bought amount
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Abstract

 This research deals will the declared production planning operation in the general company of planting oils, which have  great role in production operations management who had built mathematical model for correct non-linear programming according to discounting operation during raw materials or half-made materials purchasing operation which concentration of six main products by company but discount included just three products of raw materials, and there were six months taken from the 1st half of 2014 as a planning period has been chosen . Simulated annealing algorithm  application on non-linear model which been more difficulty than possible solution when imposed restric

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Publication Date
Thu Mar 25 2021
Journal Name
Engineering And Technology Journal
The Effect of the Number of Key-Frames on the Facial Emotion Recognition Accuracy
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Key-frame selection plays an important role in facial expression recognition systems. It helps in selecting the most representative frames that capture the different poses of the face. The effect of the number of selected keyframes has been studied in this paper to find its impact on the final accuracy of the emotion recognition system. Dynamic and static information is employed to select the most effective key-frames of the facial video with a short response time. Firstly, the absolute difference between the successive frames is used to reduce the number of frames and select the candidate ones which then contribute to the clustering process. The static-based information of the reduced sets of frames is then given to the fuzzy C-Means algor

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Publication Date
Sat Apr 30 2022
Journal Name
Sport Tk-revista Euroamericana De Ciencias Del Deporte
The effect of biomechanical feedback on the accuracy of the long serve in badminton
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The primary aim of the study was to find out the values of some biomechanical variables for the long serve skill in badminton and to identify the effect of biomechanical feedback on the performance of long serve. The present study had a single group, pre-post experimental study design. The research community was determined by the intentional method of one group with a pre-and post-test. The players of the Assyrian badminton club constituted the research community. A total of 12 players were present in the research community. The badminton players falling within the age group of 15-17 years for the season 2020-2021 were recruited as the participants for the study. A total of five players were selected as the participant

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Publication Date
Thu Jan 23 2025
Journal Name
Научный форум
PHRASEOLOGISMS RELATED TO THE USE OF COLORS IN SPEECH AS A MEANS OF ENRICHING MODERN RUSSIAN LANGUAGE
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The paper examines key aspects of the use of phraseologi-cal units related to colors in Russian culture and speech. It explores their role in shaping cultural identity, reflecting national characteristics and men-tality. The study analyzes the frequency and contexts of the use of color-related phraseological units in contemporary speech, as well as the influ-ence of media and literature on their popularization. The author highlights the significance of phraseological units in preserving cultural heritage and fostering a deeper understanding of language and culture.

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Publication Date
Thu Oct 01 2020
Journal Name
Biochemical And Cellular Archives
ISOLATION OF SOME PATHOGENIC BACTERIA FROM STUDENTS’ MAKEUP AS A PART OF BIOSAFETY IN THE MEDICAL LABORATORIES
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The bacterial contamination of lipsticks and face cream may become a great important matter in the medical laboratories. The present study was designed to determine the types of bacterial contamination in the face cream and lipsticks of undergraduate students. Also, the study aimed to determine the sensitivity of the isolated bacteria against many antibacterial agents. The study included 190 swabs samples from 190 face cream and lipsticks samples of the females’ students from five departments in the Medical Technology Institute, Almansour, Middle Technical University were collected in February 2018. The swab samples were collected with sterile condition and cultured on enriched Blood agar and MacConkey agar. Serial dilutions were made up

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Engineering
Power System Stabilizer PSS4B Model for Iraqi National Grid using PSS/E Software
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To damp the low-frequency oscillations which occurred due to the disturbances in the electrical power system, the generators are equipped with Power System Stabilizer (PSS) that provide supplementary feedback stabilizing signals. The low-frequency oscillations in power system are classified as local mode oscillations, intra-area mode oscillation, and interarea mode oscillations. Double input multiband Power system stabilizers (PSSs) were used to damp out low-frequency oscillations in power system. Among dual-input PSSs, PSS4B offers superior transient performance. Power system simulator for engineering (PSS/E) software was adopted to test and evaluate the dynamic performance of PSS4B model on Iraqi national grid. The results showed

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Publication Date
Sun Mar 01 2015
Journal Name
Journal Of Engineering
Multi-Sites Multi-Variables Forecasting Model for Hydrological Data using Genetic Algorithm Modeling
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A two time step stochastic multi-variables multi-sites hydrological data forecasting model was developed and verified using a case study. The philosophy of this model is to use the cross-variables correlations, cross-sites correlations and the two steps time lag correlations simultaneously, for estimating the parameters of the model which then are modified using the mutation process of the genetic algorithm optimization model. The objective function that to be minimized is the Akiake test value. The case study is of four variables and three sites. The variables are the monthly air temperature, humidity, precipitation, and evaporation; the sites are Sulaimania, Chwarta, and Penjwin, which are located north Iraq. The model performance was

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Engineering
Power System Stabilizer PSS4B Model for Iraqi National Grid using PSS/E Software
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To damp the low-frequency oscillations which occurred due to the disturbances in the electrical power system, the generators are equipped with Power System Stabilizer (PSS) that provide supplementary feedback stabilizing signals. The low-frequency oscillations in power system are classified as local mode oscillations, intra-area mode oscillation, and interarea mode oscillations. Double input multiband Power system stabilizers (PSSs) were used to damp out low-frequency oscillations in power system. Among dual-input PSSs, PSS4B offers superior transient performance. Power system simulator for engineering (PSS/E) software was adopted to test and evaluate the dynamic performance of PSS4B model on Iraqi national grid. The res

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