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High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
Clyde A, Galanie S, Kneller DW, Ma H, Babuji Y, Blaiszik B, Brace A, Brettin T, Chard K, Chard R, Coates L, Foster I, Hauner D, Kertesz V, Kumar N, Lee H, Li Z, Merzky A, Schmidt JG, Tan L, Titov M, Trifan A, Turilli M, Van Dam H, Chennubhotla SC, Jha S, Kovalevsky A, Ramanathan A, Head MS, Stevens R. Clyde A, et al. Among authors: blaiszik b. J Chem Inf Model. 2022 Jan 10;62(1):116-128. doi: 10.1021/acs.jcim.1c00851. Epub 2021 Nov 18. J Chem Inf Model. 2022. PMID: 34793155 Free article.
Linking scientific instruments and computation: Patterns, technologies, and experiences.
Vescovi R, Chard R, Saint ND, Blaiszik B, Pruyne J, Bicer T, Lavens A, Liu Z, Papka ME, Narayanan S, Schwarz N, Chard K, Foster IT. Vescovi R, et al. Among authors: blaiszik b. Patterns (N Y). 2022 Oct 14;3(10):100606. doi: 10.1016/j.patter.2022.100606. eCollection 2022 Oct 14. Patterns (N Y). 2022. PMID: 36277824 Free PMC article.
FAIR for AI: An interdisciplinary and international community building perspective.
Huerta EA, Blaiszik B, Brinson LC, Bouchard KE, Diaz D, Doglioni C, Duarte JM, Emani M, Foster I, Fox G, Harris P, Heinrich L, Jha S, Katz DS, Kindratenko V, Kirkpatrick CR, Lassila-Perini K, Madduri RK, Neubauer MS, Psomopoulos FE, Roy A, Rübel O, Zhao Z, Zhu R. Huerta EA, et al. Among authors: blaiszik b. Sci Data. 2023 Jul 26;10(1):487. doi: 10.1038/s41597-023-02298-6. Sci Data. 2023. PMID: 37495591 Free PMC article.
Graph network based deep learning of bandgaps.
Li XG, Blaiszik B, Schwarting ME, Jacobs R, Scourtas A, Schmidt KJ, Voyles PM, Morgan D. Li XG, et al. Among authors: blaiszik b. J Chem Phys. 2021 Oct 21;155(15):154702. doi: 10.1063/5.0066009. J Chem Phys. 2021. PMID: 34686040
18 results