Zheng Zhao
❖ Email zz7r[@]virginia.edu ❖ School of Data Science ❖ 1919 Ivy Road, Room 405, Charlottesville, VA 22903

Zheng is a Senior Scientist in Prof. Dr. Phil Bourne’s lab at the University of Virginia School of Data Science and Department of Biomedical Engineering.
Zheng earned his Ph.D in Bioinformatics from University of Science and Technology of China (Advisor: Prof. Dr. Haiyan Liu; Thesis Title: Multiple Levels of Theory Approaches to QM/MM Studies of Enzyme Mechanisms). Currently, Zheng’s research is about Health and Biomedical Data Science, striving to develop new methods and applications of computational system pharmacology and machine/deep learning for drug screening, target prediction and validation, and polypharmacology; carrying out disease-associated studies in drug design and discovery, repurposing, mechanisms of action, etc; and contributing to treating intractable diseases, such as Alzheimer’s Disease, Parkinson’s Disease, Non-small Cell Lung Cancer, Melanoma, and Leukemia.
News
Jan 17, 2025 | Our MKI database (Macrocyclic Kinase Inhibitor Database) has been recently updated in response to readers’ requests. It was originally published in 2023 in ACS Pharmacology & Translational Science. For more details, please visit the database webpage at https://zhengzhster.github.io/MKIs/. |
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Dec 10, 2024 | Our paper, Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors, has been published in the Journal of Chemical Information and Modeling. As an open-access publication, it is freely available for interested readers to download. |
Sep 17, 2024 | Our paper on Reversible covalent kinase inhibitors has been published online with open access in the journal of Medicinal Research Reviews. … … |
Sep 7, 2024 | The CACHE Challenge that we attended announced the hit evaluation results recently for this challenge, and our drug discovery strategies, which combined rational drug ht screening, interaction fingerprints, and free energy calculations. The final results can be viewed. … |
May 1, 2024 | The Poster entitled “Exploring Extended Warheads Toward Developing Cysteine-Targeted Covalent Kinase Inhibitors” is accepted by VaDDc |
Selected publications
- DDTHarnessing systematic protein-ligand interaction fingerprints for drug discoveryDrug Discov Today, 2022
- MRR
- JCIMExploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase InhibitorsJournal of Chemical Information and Modeling, 2024