The use of computer‐generated electrostatic surface maps for the design of new ‘GABA‐ergic’ insecticides

Abstract

Abstract A computer model was constructed based on the observation that a number of structurally dissimilar compounds gave rise to similar biological activity. Mode of action work confirmed the link. The model was then used to prioritise targets for synthesis and successfully predicted many active series. The major limitation of the model was that it was unable to predict potency or spectrum. It is thought likely that the factors controlling these limitations are linked with LUMO energies, but this hypothesis has not been proven.