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

NuBBE 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 have not been characterized in a systematic and detailed manner. Herein, we report a comprehensive chemoinformatic analysis of the most current version of NuBBE. As part of the characterization, NuBBE was compared with several databases of natural products in terms of structural diversity and complexity. Results of the analysis showed that NuBBE 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 is a promising source of molecules for drug discovery and medicinal chemistry.