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. 2021 Mar 9;12:626642. doi: 10.3389/fgene.2021.626642

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Copyright © 2021 Biswas, Kumar, Mallick, Das, Kamal, Bose, Choudhury and Chakrabarti.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Deviation in binding/docking free energy between pre and post simulation derived drug–non-structural protein (NSP) complexes. (A–F) The fraction of screened drugs and their average binding energy deviation for NSP5, NSP12, NSP13, NSP14, NSP15, and NSP16. The X-axis represents the percentage of average binding energy deviation, and the Y-axis represents the fraction of screened molecules.