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High-Throughput Virtual Screening of Small Molecule Inhibitors for SARS-CoV-2 Protein Targets with Deep Fusion Models


Apr 09, 2021
Garrett A. Stevenson, Derek Jones, Hyojin Kim, W. F. Drew Bennett, Brian J. Bennion, Monica Borucki, Feliza Bourguet, Aidan Epstein, Magdalena Franco, Brooke Harmon, Stewart He, Max P. Katz, Daniel Kirshner, Victoria Lao, Edmond Y. Lau, Jacky Lo, Kevin McLoughlin, Richard Mosesso, Deepa K. Murugesh, Oscar A. Negrete, Edwin A. Saada, Brent Segelke, Maxwell Stefan, Marisa W. Torres, Dina Weilhammer, Sergio Wong, Yue Yang, Adam Zemla, Xiaohua Zhang, Fangqiang Zhu, Felice C. Lightstone, Jonathan E. Allen


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Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference


May 17, 2020
Derek Jones, Hyojin Kim, Xiaohua Zhang, Adam Zemla, Garrett Stevenson, William D. Bennett, Dan Kirshner, Sergio Wong, Felice Lightstone, Jonathan E. Allen


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AMPL: A Data-Driven Modeling Pipeline for Drug Discovery


Nov 14, 2019
Amanda J. Minnich, Kevin McLoughlin, Margaret Tse, Jason Deng, Andrew Weber, Neha Murad, Benjamin D. Madej, Bharath Ramsundar, Tom Rush, Stacie Calad-Thomson, Jim Brase, Jonathan E. Allen


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Distinguishing between Normal and Cancer Cells Using Autoencoder Node Saliency


Jan 30, 2019
Ya Ju Fan, Jonathan E. Allen, Sam Ade Jacobs, Brian C. Van Essen

* Second Workshop on HPC Applications in Precision Medicine, June 2018 

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