BioinformaticsJournal of CheminformaticsPeer-reviewed
Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds
Arnau Comajuncosa-Creus, Aksel Lenes, Miguel Sánchez-Palomino…·Patrick Aloy
The paper trains stereochemically-aware models to better capture bioactivity differences between stereoisomers of small molecules.
3 citations