Development of a GCN-based model to predict <i>in vitro</i> phototoxicity from the chemical structure and HOMO-LUMO gap-Reference-Cited by-同舟云学术

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Development of a GCN-based model to predict <i>in vitro</i> phototoxicity from the chemical structure and HOMO-LUMO gap

Published:2023 Issue:5 Volume:48 Page:243-249
ISSN:0388-1350
Container-title:The Journal of Toxicological Sciences
language:en
Short-container-title:J. Toxicol. Sci.

Author:

Igarashi Yoshinobu¹,Re Suyong²,Kojima Ryosuke³,Okuno Yasushi³,Yamada Hiroshi¹

Affiliation:

1. Toxicogenomics Informatics Project, National Institutes of Biomedical Innovation, Health and Nutrition

2. In Silico Design Project, National Institutes of Biomedical Innovation, Health and Nutrition

3. Department of Biomedical Data Intelligence, Graduate School of Medicine, Kyoto University

Publisher

Japanese Society of Toxicology

Subject

Toxicology

Link

https://www.jstage.jst.go.jp/article/jts/48/5/48_243/_pdf

Reference22 articles.

1. Akiba, T., Sano, S., Yanase, T., Ohta, T. and Koyama, M. (2019): Optuna: A next-generation hyperparameter optimization framework. In: Proceedings of the 25th ACM SIGKDD international conference on knowledge discovery & data mining), pp. 2623-2631.

2. Alves, V., Muratov, E., Capuzzi, S., Politi, R., Low, Y., Braga, R., Zakharov, A.V., Sedykh, A., Mokshyna, E., Farag, S., Andrade, C., Kuz’min, V., Fourches, D. and Tropsha, A. (2016): Alarms about structural alerts. Green Chem., 18, 4348-4360.

3. Bauer, D., Buckley, L.A., Delafoy, L., Ellinger-Ziegelbauer, H., Fellows, M.D., Gerets, H.H., Howe, J., Kaijser, G., Nicolette, J., Pettersen, B.A. and Schimpf, B. (2021): A cross-industry survey on photosafety evaluation of pharmaceuticals after implementation of ICH S10. Regul. Toxicol. Pharmacol., 125, 105017.

4. de Lima Ribeiro, F.A. and Ferreira, M.M. (2005): QSAR model of the phototoxicity of polycyclic aromatic hydrocarbons. J. Mol. Struct. THEOCHEM, 719, 191-200.

5. Deeb, O. and Clare, B.W. (2008): Comparison of AM1 and B3LYP-DFT for inhibition of MAO-A by phenylisopropylamines: a QSAR study. Chem. Biol. Drug Des., 71, 352-362.

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