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Molecular modelling in design of crop protection chemicals
1Shell Research Limited, Sittingbourne Research Centre, Kent, U.K.
Journal of Computer-Aided Molecular Design
|October 1, 1988
Abstract:
Specific examples from pesticide research are given which illustrate the types of analysis employed to design optimal inhibitors for a given receptor, based on the assumption that a congeneric series of compounds behave in a related mode in the biosystem. The examples illustrate the complementary role played by computational chemistry, X-ray crystallography and computer graphics and also raise questions as to the current limitations of existing molecular mechanics and quantum mechanics techniques.