Education
East China University of Science and Technology, M.S., Pharmacy (AIDD focus).
Work experience
Sep 2019 – Sep 2020: IIPharma (Beijing), Research Scientist, AIDD.
Jul 2021 – Present: PharmaBlock (Nanjing), AI Research Scientist, AIDD.
Project experience
Molecular docking, molecular dynamics simulation, protein–ligand interactions, kinase-selective molecular design, fragment-based molecular generation, deep learning, AI drug design, large language models, Django web development, FastAPI integration, Dify
Skills matrix
- Languages: Python / Shell / R / HTML
- Cheminformatics: RDKit / OpenBabel / OpenEye / ChEMBL / DrugBank / PubChem / ODDT / DeepChem / Biopython
- Bioinformatics: Modeller / PPI / MD / FEP / Docking / MM-PBSA / MM-GBSA / Amber / Gromacs
- Web: Django / FastAPI / HTML
- Deep learning: PyTorch / TensorFlow / GNN
- LLMs: vLLM / Transformer / Dify / Open WebUI
- Databases: MySQL / SQLite
- Docking: Schrödinger / AutoDock / Vina / Smina / rDock / DOCK 6 / LeDock / Bolz-2 / AlphaFold2
Publications & IP
1. DL-DockVS (first author, 2023): Exploration on learning molecular docking with deep learning models (Quant. Biol. 2023, Vol. 11 Issue (3) : 320 -331. DOI: 10.15302/J-QB-022-0321)
2. KinomePro-DL (first author, 2024): The Development and Application of KinomePro-DL: A Deep Learning Based Online Small Molecule Kinome Selectivity Profiling Prediction Platform (J. Chem. Inf. Model. 2024, 64, 19, 7273–7290. DOI:10.1021/acs.jcim.4c00595)
3. PB-DELASA (2025): Development and Validation of an Automated DNA-Encoded Library Screening Data Analysis Platform: PB-DEL Autoscreening Analysis (PB-DELASA) (J. Chem. Inf. Model. 2025, 65, 19, 10487-10502. DOI:10.1021/acs.jcim.4c01900)
4. Patent (2024, contributor): Molecular design and structure optimization method, system, device, and storage medium
5. Patent (2024, lead): Multi-program voting consensus screening; consensus filtering of molecules and evaluation of binding pose rationality (in preparation)