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Article

Fast Identification of Adverse Drug Reactions (ADRs) of Digestive and Nervous Systems of Organic Drugs by In Silico Models

by 1,2,3, 1,2,3, 4 and 1,2,3,*
1
College of Traditional Chinese Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, China
2
Fujian Key Laboratory of TCM Health Status Identification, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, China
3
Fujian Engineering Center of Intelligent Diagnosis and Treatment of TCM Four Diagnosis, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, China
4
College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
*
Author to whom correspondence should be addressed.
Academic Editors: Sabina Podlewska, Rita Guedes and Stanisław Jastrzębski
Molecules 2021, 26(4), 930; https://doi.org/10.3390/molecules26040930
Received: 15 January 2021 / Revised: 29 January 2021 / Accepted: 6 February 2021 / Published: 10 February 2021
This study aimed to discover concurrences of adverse drug reactions (ADRs) and derive models of the most frequent items of ADRs based on the SIDER database, which included 1430 marketed drugs and 5868 ADRs. First, common ADRs of organic drugs were manually reclassified according to side effects in the human system and followed by an association rule analysis, which found ADRs of digestive and nervous systems often occurred at the same time with a good association rule. Then, three algorithms, linear discriminant analysis (LDA), support vector machine (SVM) and deep learning, were used to derive models of ADRs of digestive and nervous systems based on 497 organic monomer drugs and to identify key structural features in defining these ADRs. The statistical results indicated that these kinds of QSAR models were good tools for screening ADRs of digestive and nervous systems, which gave the ROC AUC values of 81.5%, 98.9%, 91.5%, 69.5%, 78.4% and 78.8%, respectively. Then, these models were applied to investigate ADRs of 1536 organic compounds with four phase and zero rule-of-five (RO5) violations from the ChEMBL database. Based on the consensus ADRs’ predictions of models, 58.1% and 42.6% of compounds were predicted to cause these two ADRs, respectively, indicating the significance of initial assessment of ADRs in early drug discovery. View Full-Text
Keywords: adverse drug reactions; drug; QSAR model; SVM; LDA; DL adverse drug reactions; drug; QSAR model; SVM; LDA; DL
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MDPI and ACS Style

Chen, M.; Yang, Z.; Gao, Y.; Li, C. Fast Identification of Adverse Drug Reactions (ADRs) of Digestive and Nervous Systems of Organic Drugs by In Silico Models. Molecules 2021, 26, 930. https://doi.org/10.3390/molecules26040930

AMA Style

Chen M, Yang Z, Gao Y, Li C. Fast Identification of Adverse Drug Reactions (ADRs) of Digestive and Nervous Systems of Organic Drugs by In Silico Models. Molecules. 2021; 26(4):930. https://doi.org/10.3390/molecules26040930

Chicago/Turabian Style

Chen, Meimei, Zhaoyang Yang, Yuxing Gao, and Candong Li. 2021. "Fast Identification of Adverse Drug Reactions (ADRs) of Digestive and Nervous Systems of Organic Drugs by In Silico Models" Molecules 26, no. 4: 930. https://doi.org/10.3390/molecules26040930

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