| 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 | 499 | 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 | 252 | 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), 5877, 2020 | 164 | 2020 |
| 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 | 153 | 2022 |
| 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 | 131 | 2022 |
| 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 | 47 | 2021 |
| 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 | 43 | 2016 |
| 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 | 41 | 2022 |
| 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 | 33 | 2015 |
| 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 | 31 | 2019 |
| 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 | 24 | 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), 460-471, 2020 | 24 | 2020 |
| 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 | 19 | 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, J Tuszynski, ... Molecular & Cellular Proteomics 16 (3), 428-437, 2017 | 19 | 2017 |
| 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 | 17 | 2014 |
| Surely you are joking, Mr Docking! F Gentile, TI Oprea, A Tropsha, A Cherkasov Chemical Society Reviews 52 (3), 872-878, 2023 | 15 | 2023 |
| 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 | 13 | 2018 |
| 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 | 11 | 2021 |
| 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 | 9 | 2020 |
| Modelling DNA repair pathways: recent advances and future directions F Gentile, J A Tuszynski, K H Barakat Current Pharmaceutical Design 22 (23), 3527-3546, 2016 | 9 | 2016 |
Artem CherkasovUniversity of British ColumbiaVerified email at interchange.ubc.ca
