NPDBEjeCol: A Natural Products Database from Colombia DOI Creative Commons
Johny R. Rodríguez-Pérez, Hoover Valencia-Sánchez,

Oscar Marino Mosquera-Martinez

et al.

ACS Omega, Journal Year: 2025, Volume and Issue: 10(9), P. 9778 - 9792

Published: Feb. 27, 2025

The aim of this research is to introduce the first curated natural product database from Colombia, Natural Products DataBase EjeCol (NPDBEjeCol), that has been made publicly available at www.npdbejecol.com. compound library, compiled peer-reviewed literature, composed products derived plants in coffee region Colombia. After extensive data standardization and curation, molecular descriptors pharmaceutical relevance fingerprints different designs were calculated order evaluate structural diversity explore their chemical space compounds NPDBEjeCol comparison with reference libraries. current version contains 236 molecules, for which detailed information available. This includes name, linear notation, references CAS number, synonym names, constitutional descriptors. Analysis drug-like properties suggest are on average, compliant empirical Lipinski's rule. Visualizations based uncovered one three clusters fragments. Among phytochemical groups present database, terpenes most prominent, particularly those monoterpenes sesquiterpenes. Colombian its kind country can be accessed through a web portal, facilitating open query, navigation, visualization identified molecules.

Language: Английский

NPDBEjeCol: A Natural Products Database from Colombia DOI Creative Commons
Johny R. Rodríguez-Pérez, Hoover Valencia-Sánchez,

Oscar Marino Mosquera-Martinez

et al.

ACS Omega, Journal Year: 2025, Volume and Issue: 10(9), P. 9778 - 9792

Published: Feb. 27, 2025

The aim of this research is to introduce the first curated natural product database from Colombia, Natural Products DataBase EjeCol (NPDBEjeCol), that has been made publicly available at www.npdbejecol.com. compound library, compiled peer-reviewed literature, composed products derived plants in coffee region Colombia. After extensive data standardization and curation, molecular descriptors pharmaceutical relevance fingerprints different designs were calculated order evaluate structural diversity explore their chemical space compounds NPDBEjeCol comparison with reference libraries. current version contains 236 molecules, for which detailed information available. This includes name, linear notation, references CAS number, synonym names, constitutional descriptors. Analysis drug-like properties suggest are on average, compliant empirical Lipinski's rule. Visualizations based uncovered one three clusters fragments. Among phytochemical groups present database, terpenes most prominent, particularly those monoterpenes sesquiterpenes. Colombian its kind country can be accessed through a web portal, facilitating open query, navigation, visualization identified molecules.

Language: Английский

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