Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development.

ABSTRACT: Computer-aided research on the relationship between molecular structures of natural compounds (NC) and their biological activities have been carried out extensively because the molecular structures of new drug candidates are usually analogous to or derived from the molecular structures of NC. In order to express the relationship physically realistically using a computer, it is essential to have a molecular descriptor set that can adequately represent the characteristics of the molecular structures belonging to the NC's chemical space. Although several topological descriptors have been developed to describe the physical, chemical, and biological properties of organic molecules, especially synthetic compounds, and have been widely used for drug discovery researches, these descriptors have li

SUBMITTER: Seo M 

PROVIDER: S-EPMC6977316 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature