Francesco Gentile
Francesco Gentile
Department of Chemistry and Biomolecular Sciences, University of Ottawa
Verified email at - Homepage
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Rapid identification of potential inhibitors of SARS‐CoV‐2 main protease by deep docking of 1.3 billion compounds
AT Ton, F Gentile, M Hsing, F Ban, A Cherkasov
Molecular informatics 39 (8), 2000028, 2020
Deep docking: a deep learning platform for augmentation of structure based drug discovery
F Gentile, V Agrawal, M Hsing, AT Ton, F Ban, U Norinder, ME Gleave, ...
ACS central science 6 (6), 939-949, 2020
Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site
J Lee, LJ Worrall, M Vuckovic, FI Rosell, F Gentile, AT Ton, NA Caveney, ...
Nature communications 11 (1), 1-9, 2020
New design of nucleotide excision repair (NER) inhibitors for combination cancer therapy
F Gentile, JA Tuszynski, KH Barakat
Journal of Molecular Graphics and Modelling 65, 71-82, 2016
Structure based modeling of small molecules binding to the TLR7 by atomistic level simulations
F Gentile, MA Deriu, G Licandro, A Prunotto, A Danani, JA Tuszynski
Molecules 20 (5), 8316-8340, 2015
Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
F Gentile, JC Yaacoub, J Gleave, M Fernandez, AT Ton, F Ban, A Stern, ...
Nature Protocols 17 (3), 672-697, 2022
Assessing and improving the performance of consensus docking strategies using the DockBox package
J Preto, F Gentile
Journal of Computer-Aided Molecular Design 33 (9), 817-829, 2019
Novel Allosteric Pathway of Eg5 Regulation Identified through Multivariate Statistical Analysis of Hydrogen-Exchange Mass Spectrometry (HX-MS) Ligand Screening Data
JG Sheff, F Farshidfar, OF Bathe, K Kopciuk, F Gentile, JA Tuszynski, ...
Molecular & Cellular Proteomics 16 (3), 428-437, 2017
The transformational role of GPU computing and deep learning in drug discovery
M Pandey, M Fernandez, F Gentile, O Isayev, A Tropsha, AC Stern, ...
Nature Machine Intelligence 4 (3), 211-221, 2022
Comprehensive consensus analysis of SARS-CoV-2 drug repurposing campaigns
H Mslati, F Gentile, C Perez, A Cherkasov
Journal of Chemical Information and Modeling 61 (8), 3771-3788, 2021
Computer‐aided drug design of small molecule inhibitors of the ERCC1‐XPF protein–protein interaction
F Gentile, AH Elmenoufy, G Ciniero, D Jay, F Karimi‐Busheri, KH Barakat, ...
Chemical Biology & Drug Design 95 (4), i-i, 2020
Automated discovery of noncovalent inhibitors of SARS-CoV-2 main protease by consensus Deep Docking of 40 billion small molecules
F Gentile, M Fernandez, F Ban, AT Ton, H Mslati, CF Perez, E Leblanc, ...
Chemical science 12 (48), 15960-15974, 2021
Computational characterization of small molecules binding to the human XPF active site and virtual screening to identify potential new DNA repair inhibitors targeting the ERCC1 …
F Gentile, KH Barakat, JA Tuszynski
International journal of molecular sciences 19 (5), 1328, 2018
Targeting DNA repair in tumor cells via inhibition of ERCC1–XPF
AH Elmenoufy, F Gentile, D Jay, F Karimi-Busheri, X Yang, OM Soueidan, ...
Journal of Medicinal Chemistry 62 (17), 7684-7696, 2019
Mathematical and computational modeling in biology at multiple scales
JA Tuszynski, P Winter, D White, CY Tseng, KK Sahu, F Gentile, ...
Theoretical Biology and Medical Modelling 11 (1), 1-42, 2014
Modelling DNA repair pathways: recent advances and future directions
F Gentile, JA Tuszynski, KH Barakat
Current pharmaceutical design 22 (23), 3527-3546, 2016
Enhancing the activity of platinum-based drugs by improved inhibitors of ERCC1–XPF-mediated DNA repair
G Ciniero, AH Elmenoufy, F Gentile, M Weinfeld, MA Deriu, FG West, ...
Cancer Chemotherapy and Pharmacology, 1-9, 2021
Molecular Dynamics and Related Computational Methods with Applications to Drug Discovery
J Preto, F Gentile, P Winter, C Churchill, SI Omar, JA Tuszynski
Workshop on Coupled Mathematical Models for Physical and Nanoscale Systems …, 2018
Design, synthesis and in vitro cell-free/cell-based biological evaluations of novel ERCC1-XPF inhibitors targeting DNA repair pathway
AH Elmenoufy, F Gentile, D Jay, F Karimi-Busheri, X Yang, OM Soueidan, ...
European Journal of Medicinal Chemistry 204, 112658, 2020
DD-GUI: a graphical user interface for deep learning-accelerated virtual screening of large chemical libraries (Deep Docking)
JC Yaacoub, J Gleave, F Gentile, A Stern, A Cherkasov
Bioinformatics 38 (4), 1146-1148, 2022
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