Experiences

Research Experience

(Last Updated: Sept. 2020)

TF3P: Three-dimensional Force Fields Fingerprint Learned by Deep Capsular Network.
Nov. 2018 - May 2020 @ DDC, SKLNBD, PKU

• Developed a new 3D fingerprint, TF3P, using the deep capsular network;
• TF3P outperforms other fingerprints on retrieving similar targets by similar ligands.

DeepScaffold: A Comprehensive Tool for Scaffold-Directed Drug Discovery Using Deep Learning
Aug. 2018 - June. 2019 @ DDC, SKLNBD, PKU

• Developed graph-based deep generative models for scaffold-based molecular derivatization;
• Demonstrated the excellent performance of the model using molecular docking.

Discovery of Novel Inhibitors of Glycogen Synthase Kinase-3$\alpha$ for Treatment of Acute Myeloid Leukemia
Aug. 2017 - Dec. 2018 @ DDC, SKLNBD, PKU

• 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.

QSAR of Acylphloroglucinol-Based Meroterpenoid Inhibitors of KSHV From Hypericum Japonicum
Jan. 2018 - Mar. 2018 @ DDC, SKLNBD, PKU

• Field-based 3D QSAR of KSHV inhibitors extracted from Hypericum japonicum.

Discovery of New GSK-3$\beta$ Inhibitors Through Structure-Based Virtual Screening
Apr. 2017 - Aug. 2017 @ DDC, SKLNBD, PKU

• Binding modes prediction by molecular docking and dynamics simulations.

Activating Thioesterification in Synthesis of Peptidyl Thioesters by Peroglutamyl Imide
Feb. 2017 - Mar. 2017 @ Dong Group, SKLNBD, PKU

• Synthesis of peptide-glutamylhydrazine-resin complex.

Internal Activation of Peptidyl Selenoprolyl Thioester in Peptide Ligation in Pro-Cys Site
July 2016 - Jan. 2017 @ Dong Group, SKLNBD, PKU

• Synthesis of $\gamma$-selenoproline;
• Synthesis of selenocystine;
• Synthesis of west-side peptidyl thioesters.

Synthesis of Proline Derivatives
July 2015 - Aug. 2016 @ Dong Group, SKLNBD, PKU

• Lab skills training on organic synthesis.

External Links:
Drug Design Center
Dong Group

Teaching Experience

Computer Aided Drug Design Lab (Fall 2018 & Spring 2018)
Teaching Assistant, Instructor: Prof. Yan Niu
@ SPS, PKU

• Teached students how to use scientific software related to drug design, including Sybyl, Discovery Studio, and Gaussian;
• Supervised students to do projects, including QSAR, binding mode prediction, and molecular geometry optimization.

Conference

Nov. 2019, The 15th National Conference on Computer Chemistry of China
Attendee & Poster Presenter @ Shanghai, China

Aug. 2019, Chinese Medicinal Chemistry Symposium (CMCS) & CPA-EFMC International Symposium on Medicinal Chemistry (CPA-EFMC ISMC)
Attendee & Poster Presenter @ Chengdu, China

Oct. 2017, The 1st International Symposium on Frontiers of Natural and Biomimetic Drugs-Innovations on Drugs Driven by the Integration of Chemical Biology
Attendee @ Beijing, China

Aug. 2017, Chinese Medicinal Chemistry Symposium (CMCS) & CPA-EFMC International Symposium on Medicinal Chemistry (CPA-EFMC ISMC)
Attendee @ Beijing, China

Internship

StoneWise Technology Co., Ltd.
Oct. 2018 - Jan. 2019 @ Beijing, China
Intern in algorithm group
Involved in scaffold-based molecular generation

XtalPi Inc.
Oct. 2017 - Feb. 2018 @ Beijing, China
Intern in algorithm group
Involved in binding affinity prediction and discovery of IDO inhibitor