I work on AI-enabled drug design, and on the scientific platforms that make those methods usable.

I am a postdoctoral researcher at the School of Chinese Medicine, Hong Kong Baptist University, working at the intersection of artificial intelligence, drug design, and scientific software. I received my Ph.D. in Computer Science from the National University of Defense Technology, where my work focused on molecular property prediction, molecular generation and optimization, and diffusion-based 3D lead generation and optimization.

My research emphasizes not only model performance, but also practical utility for biomedical discovery. Across publications, platforms, and collaborative research projects, I aim to turn advanced AI methods into usable infrastructure for medicinal chemistry, decision support, and real-world scientific workflows.

Beyond science, I am fascinated by the Yijing (The Book of Changes), an ancient Chinese philosophy that explores the dynamic balance of the universe. I see it as a timeless algorithm, offering insights into interconnectedness — whether decoding molecular structures or interpreting hexagrams, I enjoy uncovering hidden patterns and making sense of complexity.

5,396 citations · h-index 14 · 21 papers · platforms used in 100+ countries

📰News

📚Selected publications

All
  1. 2026
    DeepCYP: an integrated deep learning web server for the holistic “pathway–site–product” prediction of CYP450 metabolism

    Yiling Zhou, Sen Yang, Xiaoli Wang, Yuanhang He, Yao Tian, Jiacai Yi, Yikun Wang, Youchao Deng, Dejun Jiang, Dongsheng Cao

    Nucleic Acids Res. PDF
  2. 2025
    DDInter 2.0: an enhanced drug interaction resource with expanded data coverage, new interaction types, and improved user interface

    Yao Tian, Jiacai Yi, Ningning Wang, Chengkun Wu, Jinfu Peng, Shao Liu, Guoping Yang, Dongsheng Cao · Co-first author

    Nucleic Acids Res. PDF
  3. 2024
    ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support

    Li Fu, Shaohua Shi, Jiacai Yi, Ningning Wang, Yuanhang He, Zhenxing Wu, Jinfu Peng, Youchao Deng, Wenxuan Wang, Chengkun Wu, Aiping Lyu, Xiangxiang Zeng, Wentao Zhao, Tingjun Hou, Dongsheng Cao · Co-first author

    Nucleic Acids Res. PDF
  4. 2024
    ChemFH: an integrated tool for screening frequent false positives in chemical biology and drug discovery

    Shaohua Shi, Li Fu, Jiacai Yi, Ziyi Yang, Xiaochen Zhang, Youchao Deng, Wenxuan Wang, Chengkun Wu, Wentao Zhao, Tingjun Hou, Xiangxiang Zeng, Aiping Lyu, Dongsheng Cao · Co-first author

    Nucleic Acids Res. PDF
  5. 2024
    OptADMET: a web-based tool for substructure modifications to improve ADMET properties of lead compounds

    Jiacai Yi, Shaohua Shi, Li Fu, Ziyi Yang, Pengfei Nie, Aiping Lu, Chengkun Wu, Yafeng Deng, Changyu Hsieh, Xiangxiang Zeng, Tingjun Hou, Dongsheng Cao · First author

    Nat. Protoc. PDF
  6. 2021
    ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

    Guoli Xiong, Zhenxing Wu, Jiacai Yi, Li Fu, Zhijiang Yang, Changyu Hsieh, Mingzhu Yin, Xiangxiang Zeng, Chengkun Wu, Aiping Lu, Xiang Chen, Tingjun Hou, Dongsheng Cao · Co-first author

    Nucleic Acids Res. PDF

🧬Research

  • AI-enabled drug design Molecular property prediction, generative optimization, molecular docking, and large-scale virtual screening.
  • Biomedical AI platforms Deployable scientific software and databases for ADMET, drug–drug interaction, and decision support.
  • LLM-augmented scientific workflows Language-model agents for drug-discovery pipelines.

🚀Platforms

  • DeepCYP End-to-end CYP450 pathway–site–product metabolism prediction.
  • ADMETlab 3.0 ADMET prediction platform with API access and decision support.
  • DDInter 2.0 Drug–drug, drug–food, and drug–disease interaction resource.
  • ChemFH Screening for frequent false positives in chemical biology.
  • OptADMET Substructure modification to improve ADMET properties of leads.
  • DrugStudio One-stop platform for molecular modeling and scientific workflows; vNext moving to a problem-driven workbench.
  • AIDD Brief Bilingual daily briefing on AI-driven drug discovery.
  • AIDD Idea Atlas 100 citable research proposals on AI opportunities in drug discovery.