The history of structure–activity relationships in drug design represents a long search for appropriate descriptors of broad biological action at the molecular level. In this context, recent work showing that in vitro pharmacological profiles can be used as exquisite descriptors of the broad biological effects of compounds represents an important breakthrough. Generalization of the methodology could have important implications for drug discovery and development. It might also provide a novel and insightful way to study systems biology.

Article Outline

Linking molecular structures to broad biological effects

In vitro pharmacological profiles

A window on in vivo effects?

Implications

Acknowledgements

References