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Special Issue: Chemoinformatics.

Peter Willett1

  • 1Information School, University of Sheffield, 211 Portobello, Sheffield S1 4DP, UK. p.willett@sheffield.ac.uk.

Molecules (Basel, Switzerland)
|April 26, 2016
PubMed
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Chemoinformatics, initially for chemical structure searching, now drives innovation in drug discovery and various chemistry fields. This special issue explores its expanding applications and advancements.

Area of Science:

  • Computational Chemistry
  • Medicinal Chemistry
  • Chemical Information Science

Background:

  • Chemoinformatics originated from managing and searching chemical structure databases.
  • Its applications rapidly expanded into drug discovery and development.
  • This field is crucial for modern chemical research and innovation.

Discussion:

  • The integration of chemoinformatics is transforming diverse areas within chemistry.
  • This special issue highlights key advancements and applications.
  • It showcases the interdisciplinary nature of chemical information science.

Key Insights:

  • Chemoinformatics techniques are essential for handling large chemical datasets.
  • The field significantly accelerates the drug discovery process.
Keywords:
chemoinformaticsdockingforce-field parameterligand-based virtual screeningmolecular dynamicsmolecular similaritypharmacophorestructure-activity relationshipsvirtual screening

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  • Its impact extends beyond drug discovery to broader chemical applications.

    • Outlook:

    • Continued growth is expected in chemoinformatics applications.
    • Future research will likely focus on novel computational approaches.
    • Chemoinformatics will remain central to chemical research and development.