TY - JOUR
T1 - Comparative receptor surface analysis of octopaminergic antagonists for the locust neuronal octopamine receptor
AU - Hirashima, Akinori
AU - Kuwano, Eiichi
AU - Eto, Morifusa
N1 - Funding Information:
This work was supported in part by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science, and Culture of Japan.
PY - 2003/12
Y1 - 2003/12
N2 - 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 comparative receptor surface analysis (CoRSA) model, which provides compact and quantitative descriptors which capture three-dimensional information about a putative receptor site. The quantitative structure-activity relationship (QSAR) of a set of 20 antagonists for octopamine (OA) receptor 3 in locust nervous tissue, was analyzed using CoRSA. Three-dimensional energetics descriptors were calculated from receptor surface model (RSM)-ligand interaction and these three-dimensional descriptors were used in QSAR analysis. The predictive character of the QSAR was further assessed using 24 agonists for OA receptor 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 OA receptor.
AB - 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 comparative receptor surface analysis (CoRSA) model, which provides compact and quantitative descriptors which capture three-dimensional information about a putative receptor site. The quantitative structure-activity relationship (QSAR) of a set of 20 antagonists for octopamine (OA) receptor 3 in locust nervous tissue, was analyzed using CoRSA. Three-dimensional energetics descriptors were calculated from receptor surface model (RSM)-ligand interaction and these three-dimensional descriptors were used in QSAR analysis. The predictive character of the QSAR was further assessed using 24 agonists for OA receptor 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 OA receptor.
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U2 - 10.1016/j.compbiolchem.2003.07.001
DO - 10.1016/j.compbiolchem.2003.07.001
M3 - Article
C2 - 14667781
AN - SCOPUS:0344943996
VL - 27
SP - 531
EP - 540
JO - Computational Biology and Chemistry
JF - Computational Biology and Chemistry
SN - 1476-9271
IS - 6
ER -