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. 2021 May 17;8:661424. doi: 10.3389/fmolb.2021.661424

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Copyright © 2021 Zhai, Zhang, Haider, Kraut and Huang.

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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Development of a QSAR model: (A) The QSAR model generated by the training data suggests a good fit (R² = 0.9); (B) a strong correlation (R² = 0.72) between actual IC₅₀ μM and predicted IC₅₀ μM for the test data.