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  • Title: An analysis of the binding of cocaine analogues to the monoamine transporters using tensor decomposition 3-d QSAR.
    Author: Appell M, Dunn WJ, Reith ME, Miller L, Flippen-Anderson JL.
    Journal: Bioorg Med Chem; 2002 May; 10(5):1197-206. PubMed ID: 11886784.
    Abstract:
    The conformation and alignment of cocaine analogues bound to the monoamine transporter proteins were explored using the tensor decomposition 3-D QSAR method. It is proposed from these calculations that the bound conformation of these ligands to the three transporter proteins has the 3beta-aryl substituent in a conformation in which the aryl group is orthogonal or approximately orthogonal to the tropane ring. Based on these results, rigid and semi-rigid tropane analogues were designed, synthesized and their affinities for the monoamine transporters were determined.
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