Chemoinformatic characterization of NAPROC-13: A database for natural product 13C-RMN dereplication DOI Creative Commons
Juan F. Avellaneda-Tamayo, Naicolette A. Agudo-Muñoz, Javier E. Sánchez-Galán

et al.

Published: May 7, 2024

Natural products (NPs) are secondary metabolites of natural origin with broad applications across various human activities, particularly discovering bioactive compounds. Structural elucidation new NPs entails significant cost and effort. On the other hand, dereplication known compounds is crucial for early exclusion irrelevant in contemporary pharmaceutical research. NAPROC-13 stands out as a publicly accessible database, providing structural 13C NMR spectroscopic information over 25,000 compounds, rendering it pivotal resource product (NP) research, favoring open science. This study seeks to quantitatively analyze chemical content, diversity, space coverage within NAPROC-13, compared FDA-approved drugs very diverse subset NPs, UNPD-A. Findings indicated that exhibit comparable properties those UNPD-A, albeit showcasing notably array scaffolds, ring systems interest, molecular fragments. covers specific region multiverse regarding physicochemical UNPD-A terms features represented by fingerprints.

Language: Английский

Chemoinformatic characterization of NAPROC-13: A database for natural product 13C-RMN dereplication DOI Creative Commons
Juan F. Avellaneda-Tamayo, Naicolette A. Agudo-Muñoz, Javier E. Sánchez-Galán

et al.

Published: May 7, 2024

Natural products (NPs) are secondary metabolites of natural origin with broad applications across various human activities, particularly discovering bioactive compounds. Structural elucidation new NPs entails significant cost and effort. On the other hand, dereplication known compounds is crucial for early exclusion irrelevant in contemporary pharmaceutical research. NAPROC-13 stands out as a publicly accessible database, providing structural 13C NMR spectroscopic information over 25,000 compounds, rendering it pivotal resource product (NP) research, favoring open science. This study seeks to quantitatively analyze chemical content, diversity, space coverage within NAPROC-13, compared FDA-approved drugs very diverse subset NPs, UNPD-A. Findings indicated that exhibit comparable properties those UNPD-A, albeit showcasing notably array scaffolds, ring systems interest, molecular fragments. covers specific region multiverse regarding physicochemical UNPD-A terms features represented by fingerprints.

Language: Английский

Citations

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