Abstract – Publication

Chemical space and diversity of the NuBBE database: a chemoinformatic characterization.
SALDÍVAR-GONZÁLEZ, Fernanda I.; VALLI, Marilia; ANDRICOPULO, Adriano Defini; BOLZANI, Vanderlan S.; MEDINA-FRANCO, José L.
Abstract: NuBBEDB 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 NuBBEDB have not been characterized in a systematic and detailed manner. Herein, we report a comprehensive chemoinformatic analysis of the most current version of NuBBEDB. As part of the characterization, NuBBEDB was compared with several databases of natural products in terms of structural diversity and complexity. Results of the analysis showed that NuBBEDB 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 NUBBEDB is a promising source of molecules for drug discovery and medicinal chemistry.
Journal of Chemical Information and Modeling
v. 59, n. 1, p. 74-85 - Ano: 2019
Fator de Impacto: 3,804
http://dx.doi.org/10.1021/acs.jcim.8b00619
    @article={002925239,author = {SALDÍVAR-GONZÁLEZ, Fernanda I.; VALLI, Marilia; ANDRICOPULO, Adriano Defini; BOLZANI, Vanderlan S.; MEDINA-FRANCO, José L.},title={Chemical space and diversity of the NuBBE database: a chemoinformatic characterization},journal={Journal of Chemical Information and Modeling},note={v. 59, n. 1, p. 74-85},year={2019}}

Contact us
São Carlos Institute of Physics - IFSC
Thank you for the message! We´ll be in touch as soon as possible..