EMIL, a system for computer-aided structure transformation of bioactive compounds: application to synthetic pyrethroid series
1994
Fujita, T. | Nishimura, K. | Cheng, Z.M. | Yoshioka, H. | Minamite, Y. | Katsuda, Y.
Numerous structural "evolution" processes observed in a number of agrochemical and medicinal series of compounds were collected and arranged so that the substructural modification patterns involved in each process could be used as possible "rules" for bioisosteric transformations to be attempted in drug design studies. EMIL is a system that incorporates a database for these structural evolution examples and a data-processing engine constructed to release "higher-ordered" candidate structures from a "lower-ordered" input structure "automatically" with the aid of the database. The system was applied to series of synthetic pyrethroids. Some compounds belonging to a candidate structural class selected from structures "generated" from fenvalerate as the input structure were synthesized and bioassayed. Certain compounds possessing the isobutyranilidoxime O-phenoxybenzyl ether structure were shown to be highly active as house-dust miticides and patented.
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