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ORCIDKhaled H. Barakat
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2020 – today
- 2024
[j9]Farag E. S. Mosa
, Sara Alrawashdeh, Ayman O. S. El-Kadi, Khaled H. Barakat:
Investigating the Aryl Hydrocarbon Receptor Agonist/Antagonist Conformational Switch Using Well-Tempered Metadynamics Simulations. J. Chem. Inf. Model. 64(6): 2021-2034 (2024)- [j8]Issar Arab, Kristof Egghe, Kris Laukens, Ke Chen, Khaled H. Barakat, Wout Bittremieux:
Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity Prediction. J. Chem. Inf. Model. 64(7): 2515-2527 (2024) - 2023
- [j7]Maryam Jama, Marawan Ahmed, Anna Jutla, Carson Wiethan, Jitendra Kumar, Tae Chul Moon, Frederick West, Michael Overduin, Khaled H. Barakat:
Discovery of allosteric SHP2 inhibitors through ensemble-based consensus molecular docking, endpoint and absolute binding free energy calculations. Comput. Biol. Medicine 152: 106442 (2023) - 2021
- [j6]Alaa M. Elgohary, Abdo A. Elfiky, Khaled H. Barakat:
GRP78: A possible relationship of COVID-19 and the mucormycosis; in silico perspective. Comput. Biol. Medicine 139: 104956 (2021) - [i1]Issar Arab, Khaled H. Barakat:
ToxTree: descriptor-based machine learning models for both hERG and Nav1.5 cardiotoxicity liability predictions. CoRR abs/2112.13467 (2021)
2010 – 2019
- 2018
- [j5]Aravindhan Ganesan, Theinmozhi Arulraj, Tahir Choulli, Khaled H. Barakat:
A mathematical modelling tool for unravelling the antibody-mediated effects on CTLA-4 interactions. BMC Medical Informatics Decis. Mak. 18(1): 37:1-37:17 (2018) - 2015
- [j4]Khaled H. Barakat, Anwar Anwar-Mohamed, Jack A. Tuszynski, Morris J. Robins, D. Lorne Tyrrell, Michael Houghton:
A Refined Model of the HCV NS5A Protein Bound to Daclatasvir Explains Drug-Resistant Mutations and Activity against Divergent Genotypes. J. Chem. Inf. Model. 55(2): 362-373 (2015) - 2014
- [j3]Gang Hu, Kui Wang, Jody Groenendyk, Khaled H. Barakat, Marcin J. Mizianty, Jishou Ruan, Marek Michalak, Lukasz A. Kurgan:
Human structural proteome-wide characterization of Cyclosporine A targets. Bioinform. 30(24): 3561-3566 (2014) - [j2]Khaled H. Barakat, Michael Houghton, D. Lorne Tyrrell, Jack A. Tuszynski:
Rational Drug Design: One Target, Many Paths to It. Int. J. Comput. Model. Algorithms Medicine 4(1): 59-85 (2014) - 2013
- [j1]Khaled H. Barakat, John Law, Alessio Prunotto, Wendy C. Magee, David H. Evans, D. Lorne Tyrrell, Jack A. Tuszynski, Michael Houghton:
Detailed Computational Study of the Active Site of the Hepatitis C Viral RNA Polymerase to Aid Novel Drug Design. J. Chem. Inf. Model. 53(11): 3031-3043 (2013) - 2011
- [p1]Khaled H. Barakat, Jonathan Y. Mane, Jack A. Tuszynski:
Virtual Screening: An Overview on Methods and Applications. Handbook of Research on Computational and Systems Biology 2011: 28-60
Coauthor Index
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