Found 4 results
Filters: Author is Esther Heid [Clear All Filters]
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of Chemical Information and Modeling. 61:4949–4961.. 2021.
On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications. Journal of Chemical Information and Modeling. 62:16–26.. 2021.
Machine learning of reaction properties via learned representations of the condensed graph of reaction. Journal of Chemical Information and Modeling. (Special Issue: From Reaction Informatics to Chemical Space). 2021.
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.. 2021.