Lukas Sigmund
@lukasmsigmund.bsky.social
PostDoc @ AstraZeneca | Computational Chemistry and Machine Learning
Now published in @angewandtechemie.bsky.social: Our hybrid QM/ML model for the prediction of the outcome of the aromatic thianthrenation reaction – with @peonor.bsky.social , @valencekjell.com, and many great colleagues from @astra-zeneca.bsky.social.
onlinelibrary.wiley.com/doi/10.1002/...
onlinelibrary.wiley.com/doi/10.1002/...
Predicting Reaction Feasibility and Selectivity of Aromatic C─H Thianthrenation with a QM–ML Hybrid Approach
This paper presents the open-source machine learning model PATTCH, which predicts the reaction feasibility and site-selectivity of aromatic C─H thianthrenation reactions. The model was built using bo....
onlinelibrary.wiley.com
September 18, 2025 at 7:07 AM
Now published in @angewandtechemie.bsky.social: Our hybrid QM/ML model for the prediction of the outcome of the aromatic thianthrenation reaction – with @peonor.bsky.social , @valencekjell.com, and many great colleagues from @astra-zeneca.bsky.social.
onlinelibrary.wiley.com/doi/10.1002/...
onlinelibrary.wiley.com/doi/10.1002/...
The thianthrenation reaction of aromatic C-H bonds now has its predictive ML model for assessing both reaction feasibility and selectivity. Many thanks to the amazing team, @peonor.bsky.social, @valencekjell.com, and my colleagues at @astra-zeneca.bsky.social.
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
Predicting Reaction Feasibility and Selectivity of Aromatic C–H Thianthrenation with a QM-ML Hybrid Approach
The direct thianthrenation of aromatic C–H bonds is a valuable late-stage functionalization strategy that can assist, for example, the development of new drugs. We herein present a predictive computat...
chemrxiv.org
May 19, 2025 at 8:32 PM
The thianthrenation reaction of aromatic C-H bonds now has its predictive ML model for assessing both reaction feasibility and selectivity. Many thanks to the amazing team, @peonor.bsky.social, @valencekjell.com, and my colleagues at @astra-zeneca.bsky.social.
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
Now out in @chemicalscience.rsc.org: our review on regio- and site-selectivity prediction of organic reactions. Great collaboration with my colleagues at AstraZeneca and my academic mentor @valencekjell.com.
doi.org/10.1039/D5SC00541H
doi.org/10.1039/D5SC00541H
Computational tools for the prediction of site- and regioselectivity of organic reactions
The regio- and site-selectivity of organic reactions is one of the most important aspects when it comes to synthesis planning. Due to that, massive research efforts were invested into computational mo...
doi.org
March 10, 2025 at 9:29 PM
Now out in @chemicalscience.rsc.org: our review on regio- and site-selectivity prediction of organic reactions. Great collaboration with my colleagues at AstraZeneca and my academic mentor @valencekjell.com.
doi.org/10.1039/D5SC00541H
doi.org/10.1039/D5SC00541H