Education
2011. 02 Ph.D. Department of Chemistry, Seoul National University
2007. 02 M.S. Department of Chemistry, Seoul National University
2005. 02 B.S. Department of Chemistry, Seoul National University
Research Field
- AI models for drug discovery / Molecular dynamics / Free energy calculation / Protein-ligand docking
- The ultimate goal of my research group is to develop an end-to-end computational pipeline to discover and design drug-like molecules using AI and physics-based methods.
Representative Publication
- Ucak, U., Ashyrmamatov, I., Ko, J. and Lee, J.* RetroTRAE: retrosynthetic translation of atomic environments with Transformer, Nat Commun 13, 1186 (2022).
- Choi, J., & Lee, J.* V-Dock: Fast Generation of Novel Drug-Like Molecules Using Machine-Learning-Based Docking Score and Molecular Optimization. Int. J. Mol. Sci, (2021)22, 11635.
- Kwon, Y.; Lee, J.* MolFinder : an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using. J. Cheminform. (2021), 13, 24, doi:10.1186/s13321-021-00501-7.
- Lee, Juyong, Lee, I.-H., Joung, I., Lee, J., and Brooks, B.R. (2017) Finding multiple reaction pathways via global optimization of action. Nature Communications 8, 15443
