Chemical Space and Diversity of the NuBBE Database: A Chemoinformatic Characterization

Abstract

NuBBE DB is the first library of natural products of Brazilian biodiversity. It includes a large variety of classes of compounds and structural types of secondary metabolites of plants, fungi, insects, marine organisms, and bacteria. So far the chemical diversity and complexity of NuBBE DB have not been characterized in a systematic and detailed manner. Herein, we report a comprehensive chemoinformatic analysis of the most current version of NuBBE DB . As part of the characterization, NuBBE DB was compared with several databases of natural products in terms of structural diversity and complexity. Results of the analysis showed that NuBBE DB is diverse in terms of structural fingerprints, distribution of chemical scaffolds, and molecular properties. In addition, the results of the visualization of chemical space support quantitatively that NUBBE DB is a promising source of molecules for drug discovery and medicinal chemistry.