Tuan Xu, Ph.D.

Tox21 Informatics Group

DPI/NCATS

National Institutes of Health

Address: 9800 Medical Center Drive, Rockville, MD 20850
Email: tuan.xu@nih.gov

Research Summary

My primary research focuses on leveraging big data analytics and advanced machine learning models to identify and predict the biological activities of various compounds, including their toxicity and pharmacological effects.

Research Interests

Selected Publications (First Author Articles)

1) Tuan Xu, Masato Ooka, Jinghua Zhao, et al. (2025). Expanded Tox21 biological assay panel for the prediction of drug-induced liver injury and cardiotoxicity. Environmental Health Perspectives. https://doi.org/10.1289/EHP16190.
2) Tuan Xu, Miao Xu, Qi Zhang, et al. (2025). Leveraging viral genome sequences and machine learning models for identification of potentially selective antiviral agents. Communications Chemistry, 8, 189. https://doi.org/10.1038/s42004-025-01583-2.
3) Tuan Xu, Deborah K. Ngan, Wei Zheng, and Ruili Huang. (2025). Systematic identification of cancer pathways and potential drugs for intervention through multi-omics analysis. The Pharmacogenomics Journal, 2. https://doi.org/10.1038/s41397-025-00361-6.
4) Zhengxi Wei, Tuan Xu, Judy Strickland, et al. (2024). Use of in vitro methods combined with in silico analysis to identify potential skin sensitizers in the Tox21 10K compound library. Frontiers in Toxicology, 1321857. https://doi.org/10.3389/ftox.2024.1321857.
5) Tuan Xu, Deborah K. Ngan, and Ruili Huang. (2024). Application of QSAR models based on machine learning methods in chemical risk assessment and drug discovery. In QSAR in Safety Evaluation and Risk Assessment, 245-258. https://doi.org/10.1016/B978-0-443-15339-6.00006-0.
6) Tuan Xu, Shuaizhang Li, Andrew J. Li, et al. (2023). Identification of potent and selective Acetylcholinesterase/Butyrylcholinesterase inhibitors by virtual screening. Journal of Chemical Information and Modeling, 2321-2330. https://doi.org/10.1021/acs.jcim.3c00230.
7) Tuan Xu, Menghang Xia, and Ruili Huang. (2023). Modeling Tox21 Data for Toxicity Prediction and Mechanism Deconvolution. Machine Learning and Deep Learning in Computational Toxicology. Cham: Springer International Publishing, 463-477. https://doi.org/10.1007/978-3-031-20730-3_19.
8) Tuan Xu, Md Kabir, Srilatha Sakamuru, et al. (2023). Predictive models for human cytochrome P450 3A7 selective inhibitors and substrates. Journal of Chemical Information and Modeling, 846-855. https://doi.org/10.1021/acs.jcim.2c01516.
9) Tuan Xu, Yali Luo, Qunhui Xie, et al. (2022). Systematic identification of molecular mechanisms for aryl hydrocarbon receptor mediated neuroblastoma cell migration. Environment International, 107461. https://doi.org/10.1016/j.envint.2022.107461.
10) Tuan Xu, Miao Xu, Wei Zhu, et al. (2022). Efficient identification of anti-sars-cov-2 compounds using chemical structure-and biological activity-based modeling. Journal of Medicinal Chemistry, 4590-4599. https://doi.org/10.1021/acs.jmedchem.1c01372.
11) Tuan Xu, Wei Zheng, Ruili Huang. (2021). High-throughput screening assays for SARS-CoV-2 drug development: current status and future directions. Drug Discovery Today, 2439-2444. https://doi.org/10.1016/j.drudis.2021.05.012.
12) Tuan Xu, Leihong Wu, Menghang Xia, et al. (2020). Systematic identification of molecular targets and pathways related to human organ level toxicity. Chemical Research in Toxicology, 412-421. https://doi.org/10.1021/acs.chemrestox.0c00305.
13) Tuan Xu, Deborah K. Ngan, Lin Ye, et al. (2020). Predictive models for human organ toxicity based on in vitro bioactivity data and chemical structure. Chemical Research in Toxicology, 731-741. https://doi.org/10.1021/acs.chemrestox.9b00305.
14) Tuan Xu, Heidi Q. Xie, Yunping Li, et al. (2018). Dioxin induces expression of hsa-miR-146b-5p in human neuroblastoma cells. Journal of Environmental Sciences, 260-267. https://doi.org/10.1016/j.jes.2017.06.038.
15) Tuan Xu, Heidi Q. Xie, Yunping Li, et al. (2017). CDC42 expression is altered by dioxin exposure and mediated by multilevel regulations via AhR in human neuroblastoma cells. Scientific Reports, 1-10. https://doi.org/10.1038/s41598-017-10311-3.
16) Heidi Q. Xie, Tuan Xu, Yangsheng Chen, et al. (2016). New perspectives for multi-level regulations of neuronal acetylcholinesterase by dioxins. Chemico-Biological Interactions, 286-290. https://doi.org/10.1016/j.cbi.2016.06.030.
17) Tuan Xu, Yingjun Li, Fenfen Jin, et al. (2011). Effects of cadmium on spermatic antioxidant enzyme activities and lipid peroxidation in freshwater crab Sinopotamon yangtsekiense. Sichuan Journal of Zoology, 762-764.
Last updated: July 20, 2025