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. 2021 Jun 14;9:694100. doi: 10.3389/fbioe.2021.694100

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Copyright © 2021 Chen, Chen, Xu, Lyu, Li, Li, Wang and Wang.

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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(A) The k values of the fingerprint model when using different score functions. (B) The k values of each type of fingerprint model when using the Maximum scoring function. (C) The k values of Bit_MACCS, MACCS, and GpiDAPH on the new training set. (D) Similarity scores by GpiDAPH fingerprint model of active (index1-50) and inactive (index51-100) molecules.