Lost in chemical space? Maps to support organometallic catalysis

Natalie Fey*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

21 Citations (Scopus)


Descriptors calculated from molecular structures have been used to map different areas of chemical space. A number of applications for such maps can be identified, ranging from the fine-tuning and optimisation of catalytic activity and compound properties to virtual screening of novel compounds, as well as the exhaustive exploration of large areas of chemical space by automated combinatorial building and evaluation. This review focuses on organometallic catalysis, but also touches on other areas where similar approaches have been used, with a view to assessing the extent to which chemical space has been explored.Graphical abstract Cartoon representation of a chemical space map.

Original languageEnglish
Article number38
JournalChemistry Central Journal
Issue number1
Publication statusPublished - 18 Jun 2015


  • Chemical space
  • Chemoinformatics
  • Computational chemistry
  • Design of experiments
  • Drug discovery
  • Organometallic catalysis
  • Principal component analysis
  • Structure-property relationships


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