Conformational analysis of piperazine and piperidine analogs of GBR 12909: stochastic approach to evaluating the effects of force fields and solvent

Analogs of the flexible dopamine reuptake inhibitor, GBR 12909 ( 1 ), may have potential utility in the treatment of cocaine abuse. As a first step in the 3D-QSAR modeling of the dopamine transporter (DAT)/serotonin transporter (SERT) selectivity of these compounds, we carried out conformational ana...

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Veröffentlicht in:	Journal of molecular modeling 2011, Vol.17 (1), p.181-200
Hauptverfasser:	Pandit, Deepangi, Roosma, William, Misra, Milind, Gilbert, Kathleen M., Skawinski, William J., Venanzi, Carol A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Models, Chemical Molecular Medicine Original Paper Piperazines - chemistry Piperidines - chemistry Solvents - chemistry Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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