Dr. Qianqian Zhang is a lecturer at the Macao Polytechnic University. She graduated from Lanzhou University in 2022 with a PhD in Medicinal Chemical Biology. Her main research areas are Computer-Aided Drug Design (CADD) and Artificial Intelligence Drug Design (AIDD). She combines AI algorithms with traditional molecular docking for high-throughput virtual screening and drug design of important targets; and uses molecular dynamics simulations to explore conformational change mechanisms or drug resistance mechanisms in biomolecular systems.

Education & Experiences
Educational background：
2017-2022: Lanzhou University, PhD. in Medicinal Chemical Biology
2013-2017: Henan Normal University, Bsc. in Pharmaceutical Engineering

Working experiences：
2023-present: Lecturer, Macao Polytechnic University

1. Zhang Q^#, Gong X^#, Liu H, Yao X. Application of computational methods in the drug discovery and development of Alzheimer's disease. Acta Pharmaceutica Sinica B  (JCR: Q1; IF: 14.6)
2. Zhao L, Liu H, Yao X, Ma X, Liu B, Li B, Tong HHY, Zhang Q*. Integrated Machine Learning and Structure-Based Virtual Screening Identify Osimertinib as a TNIK Inhibitor for Idiopathic Pulmonary Fibrosis. Journal of Chemical Information and Modeling 2025, 65, 10673-10687. (JCR: Q1; IF: 5.3)
3. Zhao L, Ma X, Liu B, Yao X, Liu H, Zhang Q*. Investigating the unbinding mechanisms and kinetics of MmpL3 inhibitors: A computational study. Protein Science 2025, 34. (JCR: Q1; IF: 5.2)
4. Liu B, Zhao L, Tan Y, Yao X, Liu H, Zhang Q*. Discovery and Characterization of Novel Receptor-Interacting Protein Kinase 1 Inhibitors Using Deep Learning and Virtual Screening. ACS Chemical Neuroscience 2025, 16, 1617-1630. (JCR: Q2; IF: 3.9)
5. Zhao L, Liu B, Tong HHY, Yao X, Liu H, Zhang Q*. Inhibitor binding and disruption of coupled motions in MmpL3 protein: Unraveling the mechanism of trehalose monomycolate transport. Protein Science 2024, 33. (JCR: Q1; IF: 5.2)
6. Zhao L, Qiu X, Li H, Liu Z, Du Z, Xie J, Tong HHY, Huang M, Yao X, Zhang Q, Liu H. Discovery of Putative GyrB Inhibitors against Mycobacterium tuberculosis: A Combined Virtual Screening and Experimental Study. Current Medicinal Chemistry  (JCR: Q2; IF: 3.5)
7. Wang L^#, Zhang Q^#, Tong HHY, Yao X, Liu H, Li G: Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design. Wiley Interdisciplinary Reviews: Computational Molecular Science2024, 14. (JCR: Q1; IF: 27)
8. Zhu Y^#, Mou X^#, Song Y^#, Zhang Q^#, Sun B, Liu H, Tang H, Bao R: Molecular mechanism of the one-component regulator RccR on bacterial metabolism and virulence. Nucleic Acids Research 2024, 52:3433-3449. (JCR: Q1; IF: 13.1)
9. Zhou Y^#, Liu H^#, Song Y^#, Zhang Q^#, Kan Y, Tang X, Xiao Q, Xiang Q, Liu H, Luo Y, Bao R. Structural and dynamics studies of the SpCas9 variant provide insights into the regulatory role of the REC1 domain. ACS Catalysis, 2022, 12:8687-8697. (JCR: Q1; IF= 1)
10. Zhang Q, Zhao N, Meng X, Yu F, Yao X, Liu H. The prediction of protein-ligand unbinding for modern drug discovery. Expert Opinion on Drug Discovery, 2022, 17:191-205. (JCR: Q1; IF= 4.9)

Drug Repurposing and Inhibitor Discovery for Drug-Resistant Tuberculosis;

Inhibitor Discovery and Mechanistic Studies for Idiopathic Pulmonary Fibrosis;

Protein Conformational Change and Transition Mechanism Research;

Drug-target Binding Affinity Prediction;