A methodology combining molecular structure represented by fragments, and artificial neural network (ANN) was applied for the prediction of a new acetylcholinesterase (AChE; EC 220.127.116.11) reactivator. We searched for a new structure of the AChE reactivator with the capability of reactivating AChE inhibited by almost all actual nerve agents. For this purpose, we have tested in vitro seventeen potential AChE reactivators for reactivation of AChE inhibited by sarin, cyclosarin, agent VX and tabun. The results obtained were used as input data for prediction by ANN. Using ANN we have predicted new AChE reactivators.
oxime; acetylcholinesterase; reactivation; artificial neural networks; organophosphates; QSAR
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