Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.

Atanu Acharya Rupesh Agarwal Matthew B. Baker Jérôme Baudry Debsindhu Bhowmik Swen Böhm Kendall G. Byler Sam Yen-Chi Chen Leighton Coates Connor J. Cooper Omar Demerdash Isabella Daidone John D. Eblen Sally R. Ellingson Stefano Forli Jens Glaser James C. Gumbart John Gunnels Oscar R. Hernandez Stephan Irle D. W. Kneller A. Kovalevsky Jeffrey M. Larkin Travis J. Lawrence Scott LeGrand Shih-Hsien Liu Julie C. Mitchell Gilchan Park Jerry M. Parks Anna Pavlova Loukas Petridis Duncan Poole Line Pouchard Arvind Ramanathan David M. Rogers Diogo Santos-Martins Aaron Scheinberg Ada Sedova Y. Shen Jeremy C. Smith Micholas Dean Smith Carlos Soto Aristides Tsaris Mathialakan Thavappiragasam Andreas F. Tillack Josh Vincent Vermaas Van Quan Vuong Junqi Yin Shinjae Yoo Mai Zahran Laura Zanetti Polzi

Published in: J. Chem. Inf. Model. (2020)

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