Quantitative structure-activity relationship studies of threo-methylphenidate analogs

Complementary two-dimensional (2D) and three-dimensional (3D) Quantitative Structure-Activity Relationship (QSAR) techniques were used to derive a preliminary model for the dopamine transporter (DAT) binding affinity of 80 racemic threo-methylphenidate (MP) analogs. A novel approach based on using the atom-level E-state indices of the 14 common scaffold atoms in a sphere exclusion protocol was used to identify a test set for 2D- and 3D-QSAR model validation.

 

Milind Misra, Qing Shi, Xiaocong Ye, Ewa Gruszecka-Kowalik, Wei Bu, Zhanzhu Liu, Margaret M. Schweri, Howard M. Deutsch, Carol A. Venanzi
October 15, 2010
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