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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 Dec 03 2017
Journal Name
Baghdad Science Journal
CFIA-Turbidimetric and Photometric Determination of Vitamin B9 (Folic acid) Using LEDs as a Source of Irradiation and Two Solar Cells as an Energy Transducer
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A specific, sensitive and simple method was used for the determination of: vitamin B9 (Folic acid) in pure and pharmaceutical formulations using continuous flow injection analysis. The method is based on formation of ion pair compound between folic acid and ammonium molybdate in an aqueous medium to obtain a gray precipitate complex, using homemade; Ayah-6SX1-ST-2D solar cell CFI Analyzer. Optimum parameters was studied to increase the sensitivity for developed method. The linear range for the calibration graph was 0.01-0.6 mMol.L-1 of vitamin B9 and LOD was 131.994 ng/sample with correlation coefficient ( r ) of 0.9810, RSD% was lower than 0.1%, (n=9) for the determination of vitamin B9 at concentration (0.07and 0.5) mMol.L-1 respectiv

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Publication Date
Sat Sep 30 2017
Journal Name
College Of Islamic Sciences
The ignorant poem and the body language: (The sieve of the Sikkhar sieve is a model)
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This study is marked by: The ignorant poem and body language
 Its main objective is to reveal the manifestations of this language in the text mentioned, and accordingly, the sieve poem has been read semantic (semantic) and hermeneutic, revealing the poet's ability to employ symbols and signals (body language) in the poem chosen for this purpose; The existence of such language in pre-Islamic poetry. After a long reflection and reading, the signs and symbols of the physical movement of the body, and its feminine and aesthetic manifestations were identified, and this was achieved through the use of modern critical methodologies that directly affect this language. The study consisted of an introduction and three topics, followed by t

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Publication Date
Tue Jan 27 2026
Journal Name
Revista Iberoamericana De Psicología Del Ejercicio Y El Deporte, Issn 1886-8576, Vol. 16, Nº. 3, 2021
The effect of a rehabilitation program using a tens device for the treatment of pain and impaired mobility of the wrist and limbs joint in basketball players
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Autorías: Hadeer Idan Ghanim, Ishraq Mahmood. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 3, 2021. Artículo de Revista en Dialnet.

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Publication Date
Sat Jan 01 2011
Journal Name
International Journal Of Data Analysis Techniques And Strategies
A class of efficient and modified testimators for the mean of normal distribution using complete data
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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Design of Nonlinear PID Neural Controller for the Speed Control of a Permanent Magnet DC Motor Model based on Optimization Algorithm
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In this paper, the speed control of the real DC motor is experimentally investigated using nonlinear PID neural network controller. As a simple and fast tuning algorithm, two optimization techniques are used; trial and error method and particle swarm optimization PSO algorithm in order to tune the nonlinear PID neural controller's parameters and to find best speed response of the DC motor. To save time in the real system, a Matlab simulation package is used to carry out these algorithms to tune and find the best values of the nonlinear PID parameters. Then these parameters are used in the designed real time nonlinear PID controller system based on LabVIEW package. Simulation and experimental results are compared with each other and showe

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Deep Learning Techniques in the Cancer-Related Medical Domain: A Transfer Deep Learning Ensemble Model for Lung Cancer Prediction
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Problem: Cancer is regarded as one of the world's deadliest diseases. Machine learning and its new branch (deep learning) algorithms can facilitate the way of dealing with cancer, especially in the field of cancer prevention and detection. Traditional ways of analyzing cancer data have their limits, and cancer data is growing quickly. This makes it possible for deep learning to move forward with its powerful abilities to analyze and process cancer data. Aims: In the current study, a deep-learning medical support system for the prediction of lung cancer is presented. Methods: The study uses three different deep learning models (EfficientNetB3, ResNet50 and ResNet101) with the transfer learning concept. The three models are trained using a

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Publication Date
Wed Oct 31 2018
Journal Name
Heat Transfer-asian Research
Comparative study on heat transfer enhancement of nanofluids flow in ribs tube using CFD simulation
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Publication Date
Sat Apr 01 2023
Journal Name
Journal Of Engineering
Comparative Study of Water Desalination using Reverse Osmosis (RO) and Electro-dialysis Systems (ED): Review
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The increasing drinking water demand in many countries leads to an increase in the use of desalination plants, which are considered a great solution for water treatment processes. Reverse osmosis (RO) and electro-dialysis (ED) systems are the most popular membrane processes used to desalinate water at high salinity. Both systems work by separating the ionic contaminates and disposing of them as a brine solution, but ED uses electrical current as a driving force while RO uses osmotic pressure. A direct comparison of reverse osmosis and electro-dialysis systems is needed to highlight process development similarities and variances. This work aims to provide an overview of previous studies on reverse osmosis and electro-dial

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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Engineering
Speed Controller of Three Phase Induction Motor Using Sliding Mode Controller
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In this paper, an adaptive integral Sliding Mode Control (SMC) is employed to control the speed of Three-Phase Induction Motor. The strategy used is the field oriented control as ac drive system. The SMC is used to estimate the frequency that required to generates three phase voltage of Space Vector Pulse Width Modulation (SVPWM) invertor . When the SMC is used with current controller, the quadratic component of stator current is estimated by the controller. Instead of using current controller, this paper proposed estimating the frequency of stator voltage since that the slip speed is function of the quadratic current . The simulation results of using the SMC showed that a good dynamic response can be obtained under load

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Publication Date
Tue Jan 12 2021
Journal Name
Pollution Research
DETERMINATION OF ANILINE IN WASTEWATER BY CLOUDPOINT EXTRACTION FOLLOWED BY HPLC USING 8-HYDROXYQUINOLINE AS A DERIVATIZATION AGENT
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A procedure, depending on the derivatization and determination of aniline was depicted andvalidated in this study. 8-hydroxyquinoline (8-HQ) was used as the derivatizing agent for thedetermination of aniline. An optimization study was performed for the derivatization reaction, i.e.,the diazonium coupling reaction, the optimum parameters were as follows: 22 mM of hydrochloricacid, 54mM of sodium hydroxide, and 1.8mM of sodium nitrate. The optimization study of themethod of cloud point extraction (CPE) revealed that the extraction solvent was 0.5 ml of Triton X-100, the optimum temperature was 90 °C, and the incubation time was 25 min. The linearity,correlation coefficients, molar absorptivities, and limits of detection were improved using t

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