Masoud Darvish Ganji

Disclosure The authors have nothing to report. Conflicts of Interest The authors declare no conflicts of interest. Supporting Information Filename Description jcc70206-sup-0001-Supinfo.pdfPDF document, 4.2 MB Supplemantary Data S1: Figure S1. 3D latent space projections using PCA (top) and UMAP (bottom) for all GNN models. Points are colored by true dipole moment values. UMAP reveals non-linear structural clustering, while PCA captures major variance directions.

The enantioseparation of chiral drugs has been of great interest in modern pharmaceutical industry since the majority of bioorganic compounds are chiral. In this work, we have investigated the ability of pristine and defected (10,5) chiral carbon nanotube (CNT) in enantioseparation of chiral R-/S-ibuprofen isomers. The interactions between two enantiomers of ibuprofen with outer surface and inner side wall of the chiral CNTs have been evaluated.