A perspective on the role of quantitative structure-activity and structure-property relationships in herbicide discovery.
BACKGROUND
For the last 15 years the agrochemical industry has focused on using genetic modification to put genes that confer resistance to existing commercial herbicides into crop plants rather than on discovering new herbicides with novel modes of action. The widespread appearance of weeds resistant to those herbicides is now causing the industry to revive their herbicide discovery programs.


RESULTS
Elucidation of quantitative structure-activity relationships (QSARs) played a major role in the discovery and development of existing commercial herbicides, but the advent of genetically modified crops has caused published work (at least) in the area to drift from the industrial arena into academic studies. The focus has also turned inward, to refining models for established herbicide targets instead of elucidating new ones.


CONCLUSIONS
This perspective highlights the importance of QSARs and quantitative structure-property relationships (QSPRs) to herbicide discovery in an historical context and provides some guidance as to how they might profitably be applied going forward.
Simulations Plus, Inc., West Lancaster, CA 93534, USA. bob@simulations-plus.com
Robert D
RD
Clark
D055808:Drug Discovery; D053209:Herbicide Resistance; D006540:Herbicides / Q000737:chemistry* / Q000494:pharmacology*; D015394:Molecular Structure; D057685:Plant Weeds / Q000187:drug effects* / Q000502:physiology; D021281:Quantitative Structure-Activity Relationship
D006540:Herbicides