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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya A, Agarwal R, Baker MB, Baudry J, Bhowmik D, Boehm S, Byler KG, Chen SY, Coates L, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Kneller DW, Kovalevsky A, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers DM, Santos-Martins D, Scheinberg A, Sedova A, Shen Y, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: sedova a. J Chem Inf Model. 2020 Dec 28;60(12):5832-5852. doi: 10.1021/acs.jcim.0c01010. Epub 2020 Dec 16. J Chem Inf Model. 2020. PMID: 33326239 Free PMC article.
Supercomputing Pipelines Search for Therapeutics Against COVID-19.
Vermaas JV, Sedova A, Baker MB, Boehm S, Rogers DM, Larkin J, Glaser J, Smith MD, Hernandez O, Smith JC. Vermaas JV, et al. Among authors: sedova a. Comput Sci Eng. 2020 Nov 6;23(1):7-16. doi: 10.1109/MCSE.2020.3036540. eCollection 2021 Jan. Comput Sci Eng. 2020. PMID: 35939280 Free PMC article.
Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Glaser J, Sedova A, Galanie S, Kneller DW, Davidson RB, Maradzike E, Del Galdo S, Labbé A, Hsu DJ, Agarwal R, Bykov D, Tharrington A, Parks JM, Smith DMA, Daidone I, Coates L, Kovalevsky A, Smith JC. Glaser J, et al. Among authors: sedova a. ACS Pharmacol Transl Sci. 2022 Apr 4;5(4):255-265. doi: 10.1021/acsptsci.2c00026. eCollection 2022 Apr 8. ACS Pharmacol Transl Sci. 2022. PMID: 35434531 Free PMC article.
SARS-CoV2 billion-compound docking.
Rogers DM, Agarwal R, Vermaas JV, Smith MD, Rajeshwar RT, Cooper C, Sedova A, Boehm S, Baker M, Glaser J, Smith JC. Rogers DM, et al. Among authors: sedova a. Sci Data. 2023 Mar 28;10(1):173. doi: 10.1038/s41597-023-01984-9. Sci Data. 2023. PMID: 36977690 Free PMC article.
76 results