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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 Feb 01 2024
Journal Name
Baghdad Science Journal
Investigate Spectroscopic Experimental and Theoretical Model for Hemoglobin Nanoscale Solution
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In the current study, haemoglobin analytes dissolved in a special buffer (KH2PO4(1M), K2HPO4(1M)) with pH of 7.4 were used to record absorption spectra measurements with a range of concentrations from (10-8 to 10-9) M and an absorption peak of 440nm using Broadband Cavity Enhanced Absorption Spectroscopy (BBCEAS) which is considered a simple, low cost, and robust setup. The principle work of this technique depends on the multiple reflections between the light source, which is represented by the Light Emitting Diode 3 W, and the detector, which is represented by the Avantes spectrophotomer. The optical cavity includes two high reflectivity  ≥99%  dielectric mirrors (dia

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Publication Date
Fri Jan 01 2021
Journal Name
International Journal Of Agricultural And Statistical Sciences
ESTIMATED NON-PARAMETRIC AND SEMI-PARAMETRIC MODEL FOR LONGITUDINAL DATA
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Publication Date
Thu Jun 01 2023
Journal Name
International Journal Of Electrical And Computer Engineering (ijece)
An optimized deep learning model for optical character recognition applications
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The convolutional neural networks (CNN) are among the most utilized neural networks in various applications, including deep learning. In recent years, the continuing extension of CNN into increasingly complicated domains has made its training process more difficult. Thus, researchers adopted optimized hybrid algorithms to address this problem. In this work, a novel chaotic black hole algorithm-based approach was created for the training of CNN to optimize its performance via avoidance of entrapment in the local minima. The logistic chaotic map was used to initialize the population instead of using the uniform distribution. The proposed training algorithm was developed based on a specific benchmark problem for optical character recog

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Publication Date
Tue Nov 27 2018
Journal Name
The Iraqi Geological Journal
CHRONOSTRATIGRAPHICALLY BASED RESERVOIR MODEL FOR CENOMANIAN CARBONATES, SOUTHEASTERN IRAQ OILFIELDS
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The Cenomanian – Turronian sedimentary succession in the south Iraq oil fields, including Ahmadi, Rumaila, Mishrif and Khasib formations have undergone into high-resolution reservoir-scale genetic sequence stratigraphic analysis. Some oil-wells from Majnoon and West-Qurna oil fields were selected as a representative case for the regional sequence stratigraphic analysis. The south Iraqi Albian – Cenomanian – Turronian succession of 2nd-order depositional super-sequence has been analyzed based on the Arabian Plate chronosequence stratigraphic context, properly distinguished by three main chrono-markers (The maximum flooding surface, MFS-K100 of the upper shale member of Nahr Umr Formation, MFS-K140 of the upper Mishrif carbonate

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Publication Date
Tue Nov 01 2022
Journal Name
Journal Of Engineering
Artificial Neural Network Model for Wastewater Projects Maintenance Management Plan
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Wastewater projects are one of the most important infrastructure projects, which require developing strategic plans to manage these projects. Most of the wastewater projects in Iraq don’t have a maintenance plan. This research aims to prepare the maintenance management plan (MMP) for wastewater projects. The objective of the research is to predict the cost and time of maintenance projects by building a model using ANN. The research sample included (15) completed projects in Wasit Governorate, where the researcher was able to obtain the data of these projects through the historical information of the Wasit Sewage Directorate. In this research artificial neural networks (ANN) technique was used to build two models (cost

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Publication Date
Wed Sep 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
A Viscoplastic Modeling for Permanent Deformation Prediction of Rubberized and Conventional Mix Asphalt
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Publication Date
Sun Jan 01 2017
Journal Name
Proceeding Of The 1st International Conference On Recent Trends Of Engineering Sciences And Sustainability
Design of a Fractional Order Sliding Mode Controller for Twin Rotor Aerodynamic System
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This paper proposes a new structure for a Fractional Order Sliding Mode Controller (FOSMC) to control a Twin Rotor Aerodynamic System (TRAS). The new structure is composed by defining two 3-dimensional sliding mode surfaces for the TRAS model and introducing fractional order derivative integral in the state variables as well as in the control action. The parameters of the controller are determined so as to minimize the Integral of Time multiplied by Absolute Error (ITAE) performance index. Through comparison, this controller outperforms its integer counterpart in many specifications, such as reducing the delay time, rise time, percentage overshoot, settling time, time to reach the sliding surface, and amplitude of chattering in control inpu

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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Artificial Intelligent Models for Detection and Prediction of Lost Circulation Events: A Review
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Lost circulation or losses in drilling fluid is one of the most important problems in the oil and gas industry, and it appeared at the beginning of this industry, which caused many problems during the drilling process, which may lead to closing the well and stopping the drilling process. The drilling muds are relatively expensive, especially the muds that contain oil-based mud or that contain special additives, so it is not economically beneficial to waste and lose these muds. The treatment of drilling fluid losses is also somewhat expensive as a result of the wasted time that it caused, as well as the high cost of materials used in the treatment such as heavy materials, cement, and others. The best way to deal with drilling fluid losses

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Publication Date
Sat Jan 09 2021
Journal Name
Journal Of Control, Automation And Electrical Systems
Design of an Adaptive Linear Quadratic Regulator for a Twin Rotor Aerodynamic System
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Publication Date
Sat Apr 15 2023
Journal Name
Journal Of Robotics
A New Proposed Hybrid Learning Approach with Features for Extraction of Image Classification
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Image classification is the process of finding common features in images from various classes and applying them to categorize and label them. The main problem of the image classification process is the abundance of images, the high complexity of the data, and the shortage of labeled data, presenting the key obstacles in image classification. The cornerstone of image classification is evaluating the convolutional features retrieved from deep learning models and training them with machine learning classifiers. This study proposes a new approach of “hybrid learning” by combining deep learning with machine learning for image classification based on convolutional feature extraction using the VGG-16 deep learning model and seven class

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