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Francesco Gentile
Francesco Gentile
University of Ottawa
Подтвержден адрес электронной почты в домене uottawa.ca - Главная страница
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Процитировано
Процитировано
Год
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
5312020
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
3382020
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
2582022
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
2102022
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), 5877, 2020
2032020
X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation
J Lee, C Kenward, LJ Worrall, M Vuckovic, F Gentile, AT Ton, M Ng, ...
Nature Communications 13 (1), 5196, 2022
672022
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
612021
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
472016
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
332019
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
332015
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), 460-471, 2020
292020
Surely you are joking, Mr Docking!
F Gentile, TI Oprea, A Tropsha, A Cherkasov
Chemical Society Reviews 52 (3), 872-878, 2023
282023
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
262021
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
262019
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, 1-42, 2014
242014
Keeping pace with the explosive growth of chemical libraries with structure‐based virtual screening
J Kuan, M Radaeva, A Avenido, A Cherkasov, F Gentile
Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (6), e1678, 2023
192023
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 87, 259-267, 2021
182021
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, J Tuszynski, ...
Molecular & Cellular Proteomics 16 (3), 428-437, 2017
172017
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
142018
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
122020
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