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. 2020 Dec 22;14:617327. doi: 10.3389/fnbot.2020.617327

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Copyright © 2020 Deng, Zhong, Zhao, He, Lian, Jiang and Chen.

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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The flowchart of experiment design. The experiment is mainly divided into three parts, including virtual screening, artificial intelligence algorithms and molecular dynamics simulation. The range of candidates is gradually compressed.