Khaled H. Barakat

According to our database, Khaled H. Barakat authored at least 11 papers between 2011 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Investigating the Aryl Hydrocarbon Receptor Agonist/Antagonist Conformational Switch Using Well-Tempered Metadynamics Simulations.

Farag E. S. Mosa, Sara Alrawashdeh, Ayman O. S. El-Kadi, Khaled H. Barakat

J. Chem. Inf. Model., 2024

Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity Prediction.

Issar Arab, Kristof Egghe, Kris Laukens, Ke Chen, Khaled H. Barakat, Wout Bittremieux

J. Chem. Inf. Model., 2024

2023

Discovery of allosteric SHP2 inhibitors through ensemble-based consensus molecular docking, endpoint and absolute binding free energy calculations.

Maryam Jama, Marawan Ahmed, Anna Jutla, Carson Wiethan, Jitendra Kumar, Tae Chul Moon, Frederick West, Michael Overduin, Khaled H. Barakat

Comput. Biol. Medicine, 2023

2021

ToxTree: descriptor-based machine learning models for both hERG and Nav1.5 cardiotoxicity liability predictions.

Issar Arab, Khaled H. Barakat

CoRR, 2021

GRP78: A possible relationship of COVID-19 and the mucormycosis; <i>in silico</i> perspective.

Alaa M. Elgohary, Abdo A. Elfiky, Khaled H. Barakat

Comput. Biol. Medicine, 2021

2018

A mathematical modelling tool for unravelling the antibody-mediated effects on CTLA-4 interactions.

Aravindhan Ganesan, Theinmozhi Arulraj, Tahir Choulli, Khaled H. Barakat

BMC Medical Informatics Decis. Mak., 2018

2015

A Refined Model of the HCV NS5A Protein Bound to Daclatasvir Explains Drug-Resistant Mutations and Activity against Divergent Genotypes.

Khaled H. Barakat, Anwar Anwar-Mohamed, Jack A. Tuszynski, Morris J. Robins, D. Lorne Tyrrell, Michael Houghton

J. Chem. Inf. Model., 2015

2014

Rational Drug Design: One Target, Many Paths to It.

Khaled H. Barakat, Michael Houghton, D. Lorne Tyrrell, Jack A. Tuszynski

Int. J. Comput. Model. Algorithms Medicine, 2014

Human structural proteome-wide characterization of Cyclosporine A targets.

Gang Hu, Kui Wang, Jody Groenendyk, Khaled H. Barakat, Marcin J. Mizianty, Jishou Ruan, Marek Michalak, Lukasz A. Kurgan

Bioinform., 2014

2013

Detailed Computational Study of the Active Site of the Hepatitis C Viral RNA Polymerase to Aid Novel Drug Design.

Khaled H. Barakat, John Law, Alessio Prunotto, Wendy C. Magee, David H. Evans, D. Lorne Tyrrell, Jack A. Tuszynski, Michael Houghton

J. Chem. Inf. Model., 2013

2011

Virtual Screening: An Overview on Methods and Applications.

Khaled H. Barakat, Jonathan Y. Mane, Jack A. Tuszynski

Proceedings of the Handbook of Research on Computational and Systems Biology, 2011