Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm.

ABSTRACT: Natural products represent a prominent source of pharmaceutically and industrially important agents. Calculating the chemical similarity of two molecules is a central task in cheminformatics, with applications at multiple stages of the drug discovery pipeline. Quantifying the similarity of natural products is a particularly important problem, as the biological activities of these molecules have been extensively optimized by natural selection. The large and structurally complex scaffolds of natural products distinguish their physical and chemical properties from those of synthetic compounds. However, no analysis of the performance of existing methods for molecular similarity calculation specific to natural products has been reported to date. Here, we present LEMONS, an algorithm for the enu

SUBMITTER: Skinnider MA 

PROVIDER: S-EPMC5559407 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature