NPDBEjeCol: A Natural Products Database from Colombia

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

Published: Aug. 9, 2024

The analysis of chemical data sets represents a significant challenge for researchers due to the large quantity and dispersion data. In order facilitate accessible recovery, it is necessary organize into databases. aim this research compile analyze information on natural products derived from plants in Coffee region Colombia through online Natural Products DataBase EjeCol (NPDBEjeCol). It first database its kind country. workflow creation began with compilation reported molecules studied present Colombia. This was achieved systematic literature review dataset conducted using specified bibliometric equations, focus articles published up December 2023 collecting groups at Colombian universities. Once set had been curated, molecular descriptors fingerprints were calculated evaluate structural diversity explore their space comparison reference libraries. NPDBEjeCol contains 236 molecules, which detailed available. includes compound name, SMILES notation, references (journal DOI number, year publication), CAS synonym names, constitutional descriptors. places an emphasis small average weight 234.77 g/mol features high diversity. physicochemical properties are accordance Lipinski's Rule Five. Visualizations PCA t-SNE demonstrate existence distinct clusters compounds fragments, thereby highlighting publicly via web portal www.npdbejecol.com. objective website open consultation, navigation, management, visualization identified coffee

Language: Английский

Quimioinformática, Inteligencia Artificial y la Química de Alimentos

Deleted Journal, Journal Year: 2024, Volume and Issue: 27

Published: June 12, 2024

La Quimioinformática y la Inteligencia Artificial (IA) son disciplinas con métodos que, actualmente, contribuyen al desarrollo de varias áreas del conocimiento Química, por medio almacenamiento, organización, búsqueda datos químicos, el procesamiento modelado, para generar información a nivel molecular las relaciones estructura-propiedad los compuestos químicos existentes determinar propiedades nuevos, partir diseño base en un perfil deseado. Todas estas técnicas se han utilizado Química Alimentos, lo que objetivo este artículo es analizar bases Quimioinformáticos IA su aplicación estudio alimentos.