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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 May 11 2020
Journal Name
Baghdad Science Journal
DEO: A Dynamic Event Order Strategy for t-way Sequence Covering Array Test Data Generation
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Sequence covering array (SCA) generation is an active research area in recent years. Unlike the sequence-less covering arrays (CA), the order of sequence varies in the test case generation process. This paper reviews the state-of-the-art of the SCA strategies, earlier works reported that finding a minimal size of a test suite is considered as an NP-Hard problem. In addition, most of the existing strategies for SCA generation have a high order of complexity due to the generation of all combinatorial interactions by adopting one-test-at-a-time fashion. Reducing the complexity by adopting one-parameter- at-a-time for SCA generation is a challenging process. In addition, this reduction facilitates the supporting for a higher strength of

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Publication Date
Wed Jul 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A new technique for solving fractional nonlinear equations by sumudu transform and adomian decomposition method
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A novel technique Sumudu transform Adomian decomposition method (STADM), is employed to handle some kinds of nonlinear time-fractional equations. We demonstrate that this method finds the solution without discretization or restrictive assumptions. This method is efficient, simple to implement, and produces good results. The fractional derivative is described in the Caputo sense. The solutions are obtained using STADM, and the results show that the suggested technique is valid and applicable and provides a more refined convergent series solution. The MATLAB software carried out all the computations and graphics. Moreover, a graphical representation was made for the solution of some examples. For integer and fractional order problems, solutio

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Publication Date
Fri Dec 01 2017
Journal Name
2017 Ieee 56th Annual Conference On Decision And Control (cdc)
Hierarchical non-singular terminal sliding mode controller for a single link flexible joint robot manipulator
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—This paper studies the control motion of a single link flexible joint robot by using a hierarchical non-singular terminal sliding mode controller (HNTSMC). In comparison to the conventional sliding mode controller (CSMC), the proposed algorithm (NTSMC) not only can conserve characteristics of the convention CSMC, such as easy implementation, guaranteed stability and good robustness against system uncertainties and external disturbances, but also can ensure a faster convergence rate of the systems states to zero in a finite time and singularity free. The flexible joint robot (FJR) is a two degree of freedom (2DOF) nonlinear and underactuated system. The system here is modeled as a fourth order system by using Lagrangian method. Based on t

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Publication Date
Sat Feb 25 2017
Journal Name
International Journal On Advanced Science, Engineering And Information Technology
A Novel DNA Sequence Approach for Network Intrusion Detection System Based on Cryptography Encoding Method
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A novel method for Network Intrusion Detection System (NIDS) has been proposed, based on the concept of how DNA sequence detects disease as both domains have similar conceptual method of detection. Three important steps have been proposed to apply DNA sequence for NIDS: convert the network traffic data into a form of DNA sequence using Cryptography encoding method; discover patterns of Short Tandem Repeats (STR) sequence for each network traffic attack using Teiresias algorithm; and conduct classification process depends upon STR sequence based on Horspool algorithm. 10% KDD Cup 1999 data set is used for training phase. Correct KDD Cup 1999 data set is used for testing phase to evaluate the proposed method. The current experiment results sh

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Publication Date
Wed Aug 03 2022
Journal Name
Egyptian Journal Of Chemistry
A Novel Bio-electrochemical Cell with Rotating Cylinder Cathode for Cadmium Removal from Simulated Wastewater
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Publication Date
Tue Jan 17 2023
Journal Name
International Journal Of Online And Biomedical Engineering (ijoe)
An Image Feature Extraction to Generate a Key for Encryption in Cyber Security Medical Environments
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Cyber security is a term utilized for describing a collection of technologies, procedures, and practices that try protecting an online environment of a user or an organization. For medical images among most important and delicate data kinds in computer systems, the medical reasons require that all patient data, including images, be encrypted before being transferred over computer networks by healthcare companies. This paper presents a new direction of the encryption method research by encrypting the image based on the domain of the feature extracted to generate a key for the encryption process. The encryption process is started by applying edges detection. After dividing the bits of the edge image into (3×3) windows, the diffusions

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Gravity Field Interpretation for Major Fault Depth Detection in a Region Located SW- Qa’im / Iraq
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This research deals with the qualitative and quantitative interpretation of Bouguer gravity anomaly data for a region located to the SW of Qa’im City within Anbar province by using 2D- mapping methods. The gravity residual field obtained graphically by subtracting the Regional Gravity values from the values of the total Bouguer anomaly. The residual gravity field processed in order to reduce noise by applying the gradient operator and 1st directional derivatives filtering. This was helpful in assigning the locations of sudden variation in Gravity values. Such variations may be produced by subsurface faults, fractures, cavities or subsurface facies lateral variations limits. A major fault was predicted to extend with the direction NE-

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Publication Date
Wed Dec 23 2020
Journal Name
Iraqi Journal For Electrical And Electronic Engineering
Heuristic and Meta-Heuristic Optimization Models for Task Scheduling in Cloud-Fog Systems: A Review
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Nowadays, cloud computing has attracted the attention of large companies due to its high potential, flexibility, and profitability in providing multi-sources of hardware and software to serve the connected users. Given the scale of modern data centers and the dynamic nature of their resource provisioning, we need effective scheduling techniques to manage these resources while satisfying both the cloud providers and cloud users goals. Task scheduling in cloud computing is considered as NP-hard problem which cannot be easily solved by classical optimization methods. Thus, both heuristic and meta-heuristic techniques have been utilized to provide optimal or near-optimal solutions within an acceptable time frame for such problems. In th

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Mechanical Engineering Research And Developments
Numerical investigation for Natural Convection in a square Enclosure with partially active thermal sides' wall
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Three-dimensional cavity was investigated numerical in the current study filled with porous medium from a saturated fluid. The problem configuration consists of two insulated bottom and right wall and left vertical wall maintained at constant temperatures at variable locations, using two discretized heaters. The porous cavity fluid motion was represented by the momentum equation generalized model. The present investigation thermophysical parameters included the local thermal equilibrium condition. The isotherms and streamlines was used to examine energy transport and momentum. The meaning of changing parameters on the established average Nusselt number, temperature and velocity distribution are highlighted and discussed.

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Publication Date
Mon Sep 01 2025
Journal Name
Journal Of Cancer Research Updates
Hematological Parameters in Liver Metastasis: A Comprehensive Clinical Evaluation for Early Detection in Iraqi Patients
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Background: Liver metastasis significantly complicates cancer prognosis, yet easily accessible markers for its early detection and monitoring remain crucial. This study aimed to comprehensively evaluate key hematological parameters as potential indicators for liver metastasis in Iraqi patients. Methods: We conducted a cross-sectional study comparing hematological profiles between 90 patients (presumably with liver metastasis) and 30 healthy controls. White Blood Cell (WBC) count, Lymphocyte percentage, Neutrophil percentage, and Neutrophil-to-Lymphocyte Ratio (NLR) were analyzed. Given non-normal data distributions (confirmed by the Shapiro-Wilk test), group comparisons were performed using the non-parametric Mann-Whitney U test.

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