Cheminformatics by Joerg Kurt Wegner, Aaron Sterling, Rajarshi Guha, Andreas Bender, Jean-Loup Faulon, Janna Hastings, Noel O’Boyle, John Overington, Herman Van Vlijmen, Egon Willighagen.
Key Insights:
- Molecules with similar physical structure tend to have similar chemical properties.
- Open-source chemistry programs and open-access molecular databases allow interdisciplinary research opportunities that did not previously exist.
- Cheminformatics combines biological, chemical, pharmaceutical, and drug patient information to address large-scale data mining, curation and visualization challenges.
Semantic impedance issues abound in cheminformatics.
This article is a very good overview of chemiformatics and an introduction to its many challenges.