Jörg K. Wegner

CASyM: Chemotype Annotation through Synthesis Mapping

Abstract The identification and annotation of chemotypes is central to structure–activity relationship studies and property optimization in drug discovery. Current computational approaches rely on predefined fragmentation rules or structural similarity to identify these molecular...

Robust out-of-distribution prediction of Buchwald–Hartwig reactions

Abstract The Buchwald–Hartwig cross-coupling is a cornerstone of modern pharmaceutical synthesis, yet predictive modeling of its outcomes remains constrained by data quality and chemical space coverage. Electronic laboratory notebooks contain heterogeneous, noisy records, while o...