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The molecular modeling studies appear consistent with our preliminary X-ray findings: Raves, M; Harel, H.; Pang, Y.-P.; Silman, I.; Kozikowski, A. P.; Sussman, J., unpublished results. For a recent paper on the X-ray structure of AChE in complex with a transition state analogue inhibitor, see: Harel, M.; Quinn, D. M.; Nair, H. K.; Silman, I.; Sussman, J. L. J. Am. Chem. Soc. 1996, 118, 2340.
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The log P values were calculated using the PALLAS FRAME MODULE, a prediction tool of physicochemical parameters supplied by CompuDrug Chemistry, Ltd., P.O. Box 23196, Rochester, NY 14692.
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