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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. April 2003, Volume 2, Number 4, 274-287

Three Dimensional Receptor Surface Model of Octopaminergic Agonists for the Locust Neuronal Octopamine Receptor
Akinori Hirashima, Eiichi Kuwano, and Morifusa Eto
Internet Electron. J. Mol. Des. 2003, 2, 274-287

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Abstract:
In drug discovery, it is common to have measured activity data for a set of compounds acting upon a particular protein but not to have knowledge of the three-dimensional structure of the protein active site. In the absence of such three-dimensional information, one can attempt to build a hypothetical model of the receptor site that can provide insight about receptor site characteristics. Such a model is known as a receptor surface model (RSM), which provides compact and quantitative descriptors that capture three-dimensional information about a putative receptor site. All computational experiments were conducted with Cerius2 3.8 quantitative structure-activity relationship (QSAR) environment from Accelrys on a Silicon Graphics O2, running under the IRIX 6.5 operating system. Multiple conformations of each molecule were generated using the Boltzmann Jump as a conformational search method. The QSAR of a set of 60 octopamine (OA) agonists against receptor 3 in locust nervous tissue was analyzed using RSM. Three-dimensional energetic descriptors were calculated from RSM/ligand interaction and these three-dimensional descriptors were used in the QSAR analysis. The predictive character of the QSAR was further assessed using 10 OA agonists as test molecules. An RSM was generated using some subset of the most active structures and the results provided useful information in the characterization and differentiation of the OA receptor.

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