Yi-shu Tu
Associate Principal Scientist In Computational Chemistry
Greater St. Louis United States
Summary
👤
Senior🎓
Top SchoolYi-shu Tu is an Associate Principal Scientist in Computational Chemistry with over a decade of experience applying AI and computational methods to accelerate drug discovery. She has built and maintained end-to-end CADD/AIDD platforms—spanning GPT-based workflows, small molecule and peptide design, ADMET prediction, virtual screening, and PK/PD modeling—for industry teams and multiple international partners. A hands-on scientist and engineer, Yi-shu has supported more than five drug projects and consulted on enterprise tool procurement while contributing code enhancements to the widely used Open Babel chemical toolbox. Her background bridging a PhD in biomedical electronics and bioinformatics with practical HPC and cloud operations enables her to translate advanced modeling and generative chemistry into actionable decisions for medicinal chemists. Known for turning complex computational outputs into clear discovery narratives, she thrives at the intersection of AI, cheminformatics, and multidisciplinary collaboration.
11 years of coding experience
8 years of employment as a software developer
Doctor of Philosophy (Ph.D.) Biomedical Electronics and Bioinformatics, Doctor of Philosophy (Ph.D.) Biomedical Electronics and Bioinformatics at National Taiwan UniversityBachelor of Science (B.S.) Life Sciences, Bachelor of Science (B.S.) Life Sciences at National Yang Ming University
English, Chinese, Japanese
Stackoverflow
1reputation
0reached
1answer
0questions
Github Skills (17)
toolbox10
filetype10
file-conversion10
file-operations10
file-format10
chemistry10
fileio10
cheminformatics10
cplus10
file-handling10
cpp10
code-optimization9
error-handling8
python6
cmath6
Programming languages (5)
Github contributions (5)
openbabel/openbabel
Jun 2014 - Feb 2021
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Role in this project:
Back-end Developer
Back-end DeveloperContributions:15 commits, 7 PRs, 4 comments in 6 years 9 months
Contributions summary:Yi-shu primarily focused on enhancing the functionality and robustness of the Open Babel library. They addressed issues related to data formatting, specifically improving the MOL2 format by adding explicit spaces to prevent field overflow. Moreover, the user resolved issues related to tailing blank lines in multiple file formats, contributing to improved data parsing. They also added a warning message when conflicting command-line options were set.
chemical-datacheminformaticsbabelchemistrytoolbox
yishutu/rdkit
Oct 2019 - Mar 2025
The official sources for the RDKit library
Contributions:4 PRs, 8 pushes, 1 branch in 5 years 5 months
rdkitsources
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