F
Francesco Gentile
Researcher at University of British Columbia
Publications - 43
Citations - 1104
Francesco Gentile is an academic researcher from University of British Columbia. The author has contributed to research in topics: Medicine & Biology. The author has an hindex of 10, co-authored 29 publications receiving 544 citations. Previous affiliations of Francesco Gentile include University of Alberta & Polytechnic University of Turin.
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Journal ArticleDOI
Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds.
TL;DR: Deep Docking is applied to all 1.3 billion compounds from ZINC15 library to identify top 1,000 potential ligands for SARS‐CoV‐2 Mpro protein, and the compounds are made publicly available for further characterization and development by scientific community.
Journal ArticleDOI
Deep Docking : A Deep Learning Platform for Augmentation of Structure Based Drug Discovery
Francesco Gentile,Vibudh Agrawal,Michael Hsing,Anh-Tien Ton,Fuqiang Ban,Ulf Norinder,Ulf Norinder,Martin E. Gleave,Artem Cherkasov +8 more
TL;DR: The DD approach utilizes quantitative structure–activity relationship (QSAR) deep models trained on docking scores of subsets of a chemical library to approximate the docking outcome for yet unprocessed entries and, therefore, to remove unfavorable molecules in an iterative manner.
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Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site.
Jaeyong Lee,Jaeyong Lee,Liam J. Worrall,Marija Vuckovic,Federico I. Rosell,Francesco Gentile,Anh-Tien Ton,Nathanael A. Caveney,Fuqiang Ban,Artem Cherkasov,Mark Paetzel,Natalie C. J. Strynadka +11 more
TL;DR: In this paper, the crystal structure of an SARS-CoV-2 main protease with its native C-terminal autocleavage sequence and the structure of a product bound active site mutant (C145A) were determined.
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Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
Francesco Gentile,Jean Charle Yaacoub,James Gleave,Michael Fernandez,Anh-Tien Ton,Fuqiang Ban,Abraham C. Stern,Artem Cherkasov +7 more
TL;DR: The Deep Docking (DD) platform as discussed by the authors enables up to 100-fold acceleration of structure-based virtual screening by docking only a subset of a chemical library, iteratively synchronized with a ligand-based prediction of the remaining docking scores.
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New design of nucleotide excision repair (NER) inhibitors for combination cancer therapy
TL;DR: The findings described here form a milestone in discovering novel inhibitors for the NER pathway aiming at improving the efficacy of current platinum-based therapy, by modulating the XPA-ERCC1 interaction.