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Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products

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Published on: March 12, 2020

ChemGPS-NP(Web): chemical space navigation online.

Josefin Rosén¹, Anders Lövgren, Thierry Kogej

¹Division of Pharmacognosy, Department of Medicinal Chemistry, Uppsala University, BMC Box 574, 75123 Uppsala, Sweden. josefin.rosen@fkog.uu.se

Journal of Computer-Aided Molecular Design

|December 17, 2008

Summary

This summary is machine-generated.

Medicinal chemists can now explore vast chemical spaces using ChemGPS-NP(Web), a new online tool. This chemical navigation platform aids in drug discovery by mapping compounds based on properties, facilitating library analysis and compound prioritization.

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Area of Science:

Computational chemistry
Medicinal chemistry
Drug discovery

Background:

The internet is a vital resource for medicinal chemists and drug discoverers.
Efficient navigation and analysis of chemical space are crucial for drug discovery.
Existing tools may lack comprehensive mapping and consistent analysis capabilities for large datasets.

Purpose of the Study:

Introduce ChemGPS-NP(Web), a novel web-based tool for chemical space navigation.
Demonstrate the utility of ChemGPS-NP(Web) in analyzing and comparing large compound datasets.
Validate the tool's application in interpreting biological assay results and exploring chemical similarity hypotheses.

Main Methods:

Development of a web-based public tool, ChemGPS-NP(Web).
Global mapping of chemical space onto an eight-dimensional map of physico-chemical characteristics.
Application of the tool to analyze datasets from biological assays (pyruvate kinase, Bcl-2 family).
Testing a hypothesis on chemical similarity between betalains and muscaflavins.

Main Results:

ChemGPS-NP(Web) provides comprehensive chemical space navigation and exploration.
The tool facilitates compound selection, prioritization, and property analysis.
ChemGPS-NP(Web) successfully assisted in interpreting biological assay data and evaluating chemical similarity.

Conclusions:

ChemGPS-NP(Web) is a valuable resource for medicinal chemists and drug discoverers.
The tool enables consistent analysis and comparison of chemical libraries.
ChemGPS-NP(Web) aids in understanding structure-activity relationships and guiding drug design efforts.