Can Quantitative Structure Activity Analyses and Molecular Graphics Assist in Designing New Inhibitors of Photosystem II?

A calculation, based on various plausible assumptions, shows that under optimal conditions a rate of less than 10 g/ha of a potent photosynthesis inhibitor would be sufficient for good herbidical action. The possibility to achieve this by computer assisted drug design (CADD) is discussed. In order to provide some background, several methods of “classical” OSAR and the most frequently used parameters are discussed. Moreover, some aspects of molecular graphics are described. This powerful new CADD-method gives results that are qualitatively different from QSAR. It is not only intellectually demanding but also expensive with regard to hard- and software. In conclusion, one successful QSAR-based prediction of a herbicide is reviewed.