Khaled Barakat
Khaled Barakat
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Molecular dynamics-driven drug discovery: leaping forward with confidence
A Ganesan, ML Coote, K Barakat
Drug discovery today 22 (2), 249-269, 2017
Discovery and characterization of the laulimalide-microtubule binding mode by mass shift perturbation mapping
MJ Bennett, K Barakat, JT Huzil, J Tuszynski, DC Schriemer
Chemistry & biology 17 (7), 725-734, 2010
Computational predictions of volatile anesthetic interactions with the microtubule cytoskeleton: Implications for side effects of general anesthesia
TJA Craddock, M St. George, H Freedman, KH Barakat, S Damaraju, ...
PLoS One 7 (6), e37251, 2012
IL-28B is a key regulator of B-and T-cell vaccine responses against influenza
A Egli, DM Santer, D O'Shea, K Barakat, M Syedbasha, M Vollmer, ...
PLoS pathogens 10 (12), e1004556, 2014
Small molecule inhibitors of ERCC1-XPF protein-protein interaction synergize alkylating agents in cancer cells
LP Jordheim, KH Barakat, L Heinrich-Balard, EL Matera, E Cros-Perrial, ...
Molecular pharmacology 84 (1), 12-24, 2013
Immunomodulatory function of interleukin 28B during primary infection with cytomegalovirus
A Egli, A Levin, DM Santer, M Joyce, D O'Shea, BS Thomas, LF Lisboa, ...
The Journal of infectious diseases 210 (5), 717-727, 2014
Ensemble-based virtual screening reveals dual-inhibitors for the p53–MDM2/MDMX interactions
K Barakat, J Mane, D Friesen, J Tuszynski
Journal of Molecular Graphics and Modelling 28 (6), 555-568, 2010
Virtual screening and biological evaluation of inhibitors targeting the XPA-ERCC1 interaction
KH Barakat, LP Jordheim, R Perez-Pineiro, D Wishart, C Dumontet, ...
PLoS One 7 (12), e51329, 2012
Coinhibitory receptor expression and immune checkpoint blockade: maintaining a balance in CD8+ T cell responses to chronic viral infections and cancer
IS Okoye, M Houghton, L Tyrrell, K Barakat, S Elahi
Frontiers in immunology 8, 1215, 2017
Development of safe drugs: the hERG challenge
S Kalyaanamoorthy, KH Barakat
Medicinal research reviews 38 (2), 525-555, 2018
A human ether--go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity
A Anwar-Mohamed, KH Barakat, R Bhat, SY Noskov, DL Tyrrell, ...
Toxicology letters 230 (3), 382-392, 2014
DNA repair inhibitors: the next major step to improve cancer therapy
K Barakat, M Gajewski, J a Tuszynski
Current topics in medicinal chemistry 12 (12), 1376-1390, 2012
A refined model of the HCV NS5A protein bound to daclatasvir explains drug-resistant mutations and activity against divergent genotypes
KH Barakat, A Anwar-Mohamed, JA Tuszynski, MJ Robins, DL Tyrrell, ...
Journal of chemical information and modeling 55 (2), 362-373, 2015
DNA polymerase beta (pol β) inhibitors: A comprehensive overview
KH Barakat, MM Gajewski, JA Tuszynski
Drug discovery today 17 (15-16), 913-920, 2012
Comprehensive in vitro characterization of PD-L1 small molecule inhibitors
A Ganesan, M Ahmed, I Okoye, E Arutyunova, D Babu, WL Turnbull, ...
Scientific reports 9 (1), 1-19, 2019
Relaxed complex scheme suggests novel inhibitors for the lyase activity of DNA polymerase beta
K Barakat, J Tuszynski
Journal of Molecular Graphics and Modelling 29 (5), 702-716, 2011
Effects of temperature on the p53-DNA binding interactions and their dynamical behavior: comparing the wild type to the R248Q mutant
K Barakat, BB Issack, M Stepanova, J Tuszynski
PloS one 6 (11), e27651, 2011
Characterization of an inhibitory dynamic pharmacophore for the ERCC1–XPA interaction using a combined molecular dynamics and virtual screening approach
KH Barakat, JT Huzil, T Luchko, L Jordheim, C Dumontet, J Tuszynski
Journal of Molecular Graphics and Modelling 28 (2), 113-130, 2009
Applications of computer-aided approaches in the development of hepatitis C antiviral agents
A Ganesan, K Barakat
Expert Opinion on Drug Discovery 12 (4), 407-425, 2017
Human structural proteome-wide characterization of Cyclosporine A targets
G Hu, K Wang, J Groenendyk, K Barakat, MJ Mizianty, J Ruan, ...
Bioinformatics 30 (24), 3561-3566, 2014
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