Computed ECD spectral data for over 10,000 chiral organic small molecules.

ABSTRACT: Determining the absolute configuration of chiral molecules is of fundamental importance in the fields of natural products chemistry, asymmetric catalysis, and pharmaceutical development. A widely adopted approach involves the comparison of experimental and theoretical electronic circular dichroism (ECD) spectra, which has proven to be a reliable method for absolute configuration assignment. However, the generation of theoretical ECD spectra via time-dependent density functional theory (TD-DFT) remains the rate-limiting step in this workflow, making its acceleration both essential and challenging. Although recent advances in deep learning offer promising strategies for establishing structure-spectrum relationships and expediting theoretical spectrum prediction, the lack of standardized and

SUBMITTER: Long D 

PROVIDER: S-EPMC12521594 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature