Software

eCoMFA

https://github.com/poclab-web/eCoMFA

“Analysis of Asymmetric Reduction of Ketones Using Three-Dimensional Electronic States.” The Journal of Physical Chemistry A 129.39 (2025): 8945-8958. https://doi.org/10.1021/acs.jpca.5c03510

FpDoc2vec

https://github.com/poclab-web/FpDoc2vec

“Predicting Chemical Roles from Database Descriptions Using Natural Language Processing” Under review

Substrate scope metrics

https://github.com/poclab-web/substrate-scope-metrics

https://github.com/poclab-web/streamlit-substrate-scope-metrics

“Substrate Scope in Organic Reactions: Comparison of Fingerprint-Based and Reactivity-Based Similarity Metrics.” Journal of Chemical Information and Modeling 2026, 66 (7), 3878–3891. https://doi.org/10.1021/acs.jcim.5c03167