Spacial Score─A Comprehensive Topological Indicator for Small-Molecule Complexity.

ABSTRACT: The fraction of sp³-hybridized carbons (F_sp³) and the fraction of stereogenic carbons (F_Cstereo) are two widely employed scores of molecular complexity with strong links to biologically relevant features. However, they do not comprehensively express molecular topology, and they often do not match the chemical intuition of complexity. We propose the spacial score (SPS) as an empirical scoring system that builds upon the principle underlying F_sp³ and F_Cstereo and expresses the spacial complexity of a compound in a uniform manner on a highly granular scale. The size-normalized SPS (nSPS) can differentiate distributions of natural products and synthetic compounds and is applicable in the an

SUBMITTER: Krzyzanowski A 

PROVIDER: S-EPMC10544027 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature