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Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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Systematic Chemogenetic Library Assembly.

Stephen M Canham1, Yuan Wang1, Allen Cornett1

  • 1Novartis Institute for BioMedical Research, 181 Massachusetts Avenue, Cambridge, MA 02139, USA.

Cell Chemical Biology
|July 25, 2020
PubMed
Summary
This summary is machine-generated.

Researchers created a diverse chemogenetic library of 4,185 compounds by combining data mining and expert knowledge. This valuable resource for biomedical research is publicly available and regularly updated.

Keywords:
bioinformaticschemical biologychemical geneticschemical informaticschemical librarieschemical probesdrug discoverymechanism of actionphenotypic screeningscreening

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Area of Science:

  • Biomedical Research
  • Chemical Biology
  • Drug Discovery

Background:

  • Chemogenetic libraries are crucial for biomedical research, offering well-defined chemical probes.
  • Maintaining diversity and quality in these libraries demands significant effort and resources.

Purpose of the Study:

  • To describe the assembly of a novel chemogenetic library through data mining and crowdsourcing.
  • To share the methodology, challenges encountered, and the resulting compound collection with the scientific community.

Main Methods:

  • Utilized data mining techniques to identify potential chemical probes.
  • Employed crowdsourcing of institutional expertise to validate and curate compounds.
  • Annotated 4,185 compounds with their primary gene targets.

Main Results:

  • Successfully assembled a chemogenetic library containing 4,185 compounds.
  • Developed and shared a methodology for library construction combining data mining and crowdsourcing.
  • Established a publicly accessible repository (https://github.com/Novartis/MoaBox) for the compound collection and target information.

Conclusions:

  • The described approach provides an efficient strategy for building diverse and high-quality chemogenetic libraries.
  • The shared library and methodology facilitate broader use in biomedical research and collaborations.
  • Continuous updates and broad utilization underscore the library's value and impact.