- Developed a new 3D fingerprint, TF3P, using the deep capsular network;
- TF3P outperforms other fingerprints on retrieving similar targets by similar ligands.
- Developed graph-based deep generative models for scaffold-based molecular derivatization;
- Demonstrated the excellent performance of the model using molecular docking.
- Identified a novel chemical series of GSK-3$\alpha$ inhibitors by structure-based virtual screening;
- Summarized the structure-activity relationship (SAR) by similarity search;
- Demonstrate their excellent anti-leukemia effects in vitro;
- Elucidated the SAR by molecular docking and dynamics simulations.
- Field-based 3D QSAR of KSHV inhibitors extracted from Hypericum japonicum.
- Binding modes prediction by molecular docking and dynamics simulations.
Activating Thioesterification in Synthesis of Peptidyl Thioesters by Peroglutamyl Imide
Feb. 2017 - Mar. 2017 Advisor: Suwei Dong @ Peking University
- Synthesis of peptide-glutamylhydrazine-resin complex.
Internal Activation of Peptidyl Selenoprolyl Thioester in Peptide Ligation in Pro-Cys Site
July 2016 - Jan. 2017 Advisor: Suwei Dong @ Peking University
- Synthesis of $\gamma$-selenoproline;
- Synthesis of selenocystine;
- Synthesis of west-side peptidyl thioesters.
Synthesis of Proline Derivatives
July 2015 - Aug. 2016 Advisor: Suwei Dong @ Peking University
- Lab skill training on organic synthesis.