Open access
Aug 2026
Chiral atom-centered scalar triple products for predicting enantiomer elution order in HPLC
It is demonstrated that chirality-sensitive molecular representations centered on stereogenic centers are highly effective for predicting enantioselectivity in chromatography and suggest potential applications in automated configuration assignment and quality control of chiral compounds.
Alexandre V. Costa, Abdulwahab Hussein, J. Aires-de-Sousa
· Journal of Computer-Aided Mo... · 0 citations