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Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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Chemistry
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JoVE Journal Chemistry
Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

DOI:
10.3791/63632-v

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08:21 min

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April 13, 2022

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,
1Biological Sciences Department,University of Maryland-Baltimore County, 2Institute for Inorganic and Analytical Chemistry,Friedrich-Schiller University

Chapters

  • 00:04Introduction
  • 00:49Software and File Downloads
  • 01:42Structure Generation Using MAYGEN
  • 02:11Filter Compounds with Undesired Substructures
  • 03:31Additional Structure Modifications and Descriptor Generation
  • 05:22Results: Chemical Space of All Filtered Amino Acid Libraries, Mean van der Waals Volumes and Mean XLogP Values of Libraries with and without Sulfur, and Effects of a Trivalent Pseudoatom on MAYGEN Structure Generation
  • 07:22Conclusion

Summary

Automatic Translation

Automatic Translation

The purpose of this protocol is to efficiently generate and curate small-molecule structure libraries using open-source software.

Tags

Keywords: Computational Chemical LibrariesAlpha-amino AcidsOpen Source SoftwareDrug DiscoveryIn Silico ScreeningMaygenAnacondaRDKitJupyter NotebooksSubstructure FilteringSMARTS Patterns

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