Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds
Arnau Comajuncosa-Creus, Aksel Lenes, Miguel Sánchez-Palomino, Dylan Dalton, Patrick Aloy
The paper trains stereochemically-aware models to better capture bioactivity differences between stereoisomers of small molecules.
Journal of Cheminformatics · Jun 18, 2024Peer-reviewedBioinformatics