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Relating substructures and side effects of drugs with chemical-chemical interactions

Relating substructures and side effects of drugs with chemical-chemical interactions
Relating substructures and side effects of drugs with chemical-chemical interactions
Background: Drugs are very important for human life because they can provide treatment, cure, prevention, or diagnosis of different diseases. However, they also bring side effects, which can give great risks for human bodies and pharmaceuticals companies. It is essential to identify drug side effects in drug discovery. To date, lots of computational methods have been proposed to predict the side effects of drugs and most of them used the fact that similar drugs always have similar side effects. However, previous studies did not analyze which substructures are highly related to which side effect.

Method: In this study, we did a computational investigation in this regard. To do that, we extracted a drug set for each side effect, which consisted of drugs having such effect side. Also, for each substructure, a set was constructed by picking up drugs owing such substructure. The relationship
between one side effect and one substructure was evaluated based on linkages between drugs in their corresponding drug sets, resulting in an Es value. Then, the statistical significance of Es value was measured by a permutation test.

Results and Conclusion: Lots of highly related pairs of side effects and substructures were obtained and some were extensively analyzed to confirm the reliability of the results reported in this study.
Chemical substructure, Chemical-chemical interaction, Permutation test, Side effect, Statistical significance, Tardive dyskinesia
1386-2073
285-294
Zhou, Bo
cddd43d3-88b4-486d-b7d2-3d1d0ad3bf25
Zhao, Xian
28aad5a2-4967-478e-aadd-f58155d08961
Lu, Jing
f9442d67-1f2a-4bb3-9328-4a11739273ae
Sun, Zuntao
075c2125-882d-4730-80ee-47254e0e9463
Liu, Min
59b33d2d-c9d4-4ffe-8b95-3a58efd1b066
Zhou, Yilu
1878565d-39e6-467d-a027-7320bf4cdaf2
Liu, Rongzhi
e9ed81ca-d53f-44bc-86ca-a2eee6b4508d
Wang, Yihua
f5044a95-60a7-42d2-87d6-5f1f789e3a7e
Zhou, Bo
cddd43d3-88b4-486d-b7d2-3d1d0ad3bf25
Zhao, Xian
28aad5a2-4967-478e-aadd-f58155d08961
Lu, Jing
f9442d67-1f2a-4bb3-9328-4a11739273ae
Sun, Zuntao
075c2125-882d-4730-80ee-47254e0e9463
Liu, Min
59b33d2d-c9d4-4ffe-8b95-3a58efd1b066
Zhou, Yilu
1878565d-39e6-467d-a027-7320bf4cdaf2
Liu, Rongzhi
e9ed81ca-d53f-44bc-86ca-a2eee6b4508d
Wang, Yihua
f5044a95-60a7-42d2-87d6-5f1f789e3a7e

Zhou, Bo, Zhao, Xian, Lu, Jing, Sun, Zuntao, Liu, Min, Zhou, Yilu, Liu, Rongzhi and Wang, Yihua (2020) Relating substructures and side effects of drugs with chemical-chemical interactions. Combinatorial Chemistry & High Throughput Screening, 23 (4), 285-294. (doi:10.2174/1386207322666190702102752).

Record type: Article

Abstract

Background: Drugs are very important for human life because they can provide treatment, cure, prevention, or diagnosis of different diseases. However, they also bring side effects, which can give great risks for human bodies and pharmaceuticals companies. It is essential to identify drug side effects in drug discovery. To date, lots of computational methods have been proposed to predict the side effects of drugs and most of them used the fact that similar drugs always have similar side effects. However, previous studies did not analyze which substructures are highly related to which side effect.

Method: In this study, we did a computational investigation in this regard. To do that, we extracted a drug set for each side effect, which consisted of drugs having such effect side. Also, for each substructure, a set was constructed by picking up drugs owing such substructure. The relationship
between one side effect and one substructure was evaluated based on linkages between drugs in their corresponding drug sets, resulting in an Es value. Then, the statistical significance of Es value was measured by a permutation test.

Results and Conclusion: Lots of highly related pairs of side effects and substructures were obtained and some were extensively analyzed to confirm the reliability of the results reported in this study.

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Accepted/In Press date: 17 April 2019
e-pub ahead of print date: 31 March 2020
Keywords: Chemical substructure, Chemical-chemical interaction, Permutation test, Side effect, Statistical significance, Tardive dyskinesia

Identifiers

Local EPrints ID: 431973
URI: http://eprints.soton.ac.uk/id/eprint/431973
ISSN: 1386-2073
PURE UUID: 1336ba6a-6762-4fd7-9455-710b80881906
ORCID for Yihua Wang: ORCID iD orcid.org/0000-0001-5561-0648

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Date deposited: 25 Jun 2019 16:30
Last modified: 13 Apr 2021 01:49

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