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Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors.

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第一作者: AkshatKumar,Nigam
第一单位: Department of Computer Science, Stanford University.;Department of Genetics, Stanford University.
作者单位: Department of Computer Science, Stanford University.;Department of Genetics, Stanford University. [1] Department of Chemistry, Temple University, Philadelphia, PA 19122, USA. [2] Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada. [3] Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czech Republic. [4] Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 St. George St, Toronto, Ontario M5S 3H6, Canada.;Department of Computer Science, University of Toronto, 40 St. George St, Toronto, Ontario M5S 2E4, Canada.;Current affiliation: Stratingh Institute for Chemistry, University of Groningen, The Netherlands. [5] Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK. [6] Department of Genetics, Stanford University. [7] Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 St. George St, Toronto, Ontario M5S 3H6, Canada.;Department of Computer Science, University of Toronto, 40 St. George St, Toronto, Ontario M5S 2E4, Canada. [8] Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.;Department of Pharmacology and Toxicology, University of Toronto, Toronto, Ontario M5S 1A8, Canada. [9] Department of Biochemistry and Molecular Biophysics, Kansas State University, Manhattan, KS 66506, USA. [10] Department of Pharmacological Sciences and Oncological Sciences, Mount Sinai Center for Therapeutics Discovery, Tisch Cancer Institute, Ichan School of Medicine at Mount Sinai, New York, NY, USA. [11] Computational and Systems Biology Program, Memorial Sloan Kettering Cancer Center. [12] St. Jude Children's Research Hospital, Department of Structural Biology, Memphis, TN, USA.;Department of Physics, Faculty of Arts and Sciences, Harvard University, Cambridge, USA.;Department of Cancer Biology, Dana-Farber Cancer Institute, Boston, USA. [13] Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.;Department of Pharmacology and Toxicology, University of Toronto, Toronto, Ontario M5S 1A8, Canada.;QBI COVID-19 Research Group (QCRG), San Francisco, CA, USA.;Drug Discovery Program, Ontario Institute for Cancer Research, Toronto, Ontario, Canada. [14] Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 St. George St, Toronto, Ontario M5S 3H6, Canada.;Department of Computer Science, University of Toronto, 40 St. George St, Toronto, Ontario M5S 2E4, Canada.;Department of Chemical Engineering & Applied Chemistry, University of Toronto, Canada.;Department of Materials Science & Engineering, University of Toronto, Canada.;Vector Institute for Artificial Intelligence, Toronto, Canada.;Canadian Institute for Advanced Research (CIFAR), Toronto, ON, Canada.;Acceleration Consortium, University of Toronto, Toronto, ON, Canada. [15]
DOI 10.1101/2023.10.03.560722
PMID 37873443
发布时间 2025-01-08
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