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2.3. Search the Structural Alerts in Chemical Structures

YW Yue Wu
JZ Jieqiang Zhu
PF Peter Fu
WT Weida Tong
HH Huixiao Hong
MC Minjun Chen
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The SMILES-SMART pattern matching function in Rdkit [23], a Python cheminformatics package, was used to search the structural alert library for drugs containing substructures. The 407 drugs were screened against the library. The AD-positive and -negative drugs were considered true positives and true negatives for statistical analysis. High daily dose has been identified as a contributing factor to ADRs [14,16,24], and as was suggested in the literature, we set the cutoff daily dose to ≥100 mg [17].

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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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