2 citations · 2 across the 4 of their papers we have counts for
4 papers
Lewis-labeled graphs: curly arrows and fishhooks as executable electron transfers
Tieu-Long Phan
The curly-arrow formalism is the lingua franca of organic reaction mechanisms, but it is not executable. Molecular graphs used in rule-based modeling encode atomic connectivity whi…
ProDock: From multi-target consensus docking into database-backed storage
Tieu-Long Phan, Lai Hoang Son Le, Thanh-An Pham +3
Protein--ligand docking is widely used in structure-based discovery, but routine studies often fail at the workflow level rather than at the scoring level. Receptor cleaning, ligan…
SynRXN: An Open Benchmark and Curated Dataset for Computational Reaction Modeling
Tieu-Long Phan, Nhu-Ngoc Nguyen Song, Peter F. Stadler
We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five t…
Prime Implicant Explanations for Reaction Feasibility Prediction
Klaus Weinbauer, Tieu-Long Phan, Peter F. Stadler +2
Machine learning models that predict the feasibility of chemical reactions have become central to automated synthesis planning. Despite their predictive success, these models often…