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    Conformational preferences of the potent dopamine reuptake blocker BTCP and its analogs and their incorporation into a pharmacophore model

    Molecular mechanics calculations using MM3-92 and ab initio quantum mechanical calculations using SPARTAN 5.0 were performed on the structurally similar PCP and BTCP, in which only the latter has a cocaine-lik...

    Mark Froimowitz, Kuo-Ming Wu, Jason Rodrigo… in Journal of Computer-Aided Molecular Design (2000)