Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.bmc.2009.05.038
Title: Combining selectivity and affinity predictions using an integrated Support Vector Machine (SVM) approach: An alternative tool to discriminate between the human adenosine A2A and A3 receptor pyrazolo-triazolo-pyrimidine antagonists binding sites
Authors: Michielan, L.
Bolcato, C.
Federico, S.
Cacciari, B.
Bacilieri, M.
Klotz, K.-N.
Kachler, S.
Pastorin, G. 
Cardin, R.
Sperduti, A.
Spalluto, G.
Moro, S.
Keywords: Adenosine receptors
G protein-coupled receptor
QSAR
Selectivity profile
Support Vector Machine
Issue Date: 15-Jul-2009
Source: Michielan, L., Bolcato, C., Federico, S., Cacciari, B., Bacilieri, M., Klotz, K.-N., Kachler, S., Pastorin, G., Cardin, R., Sperduti, A., Spalluto, G., Moro, S. (2009-07-15). Combining selectivity and affinity predictions using an integrated Support Vector Machine (SVM) approach: An alternative tool to discriminate between the human adenosine A2A and A3 receptor pyrazolo-triazolo-pyrimidine antagonists binding sites. Bioorganic and Medicinal Chemistry 17 (14) : 5259-5274. ScholarBank@NUS Repository. https://doi.org/10.1016/j.bmc.2009.05.038
Abstract: G Protein-coupled receptors (GPCRs) selectivity is an important aspect of drug discovery process, and distinguishing between related receptor subtypes is often the key to therapeutic success. Nowadays, very few valuable computational tools are available for the prediction of receptor subtypes selectivity. In the present study, we present an alternative application of the Support Vector Machine (SVM) and Support Vector Regression (SVR) methodologies to simultaneously describe both A2AR versus A3R subtypes selectivity profile and the corresponding receptor binding affinities. We have implemented an integrated application of SVM-SVR approach, based on the use of our recently reported autocorrelated molecular descriptors encoding for the Molecular Electrostatic Potential (autoMEP), to simultaneously discriminate A2AR versus A3R antagonists and to predict their binding affinity to the corresponding receptor subtype of a large dataset of known pyrazolo-triazolo-pyrimidine analogs. To validate our approach, we have synthetized 51 new pyrazolo-triazolo-pyrimidine derivatives anticipating both A2AR/A3R subtypes selectivity and receptor binding affinity profiles. © 2009.
Source Title: Bioorganic and Medicinal Chemistry
URI: http://scholarbank.nus.edu.sg/handle/10635/105748
ISSN: 09680896
DOI: 10.1016/j.bmc.2009.05.038
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