Conformation-independent QSAR on c-Src tyrosine kinase inhibitors
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- 作者：Nieves C. Comelli<sup>asup><sup> ; sup><sup>ncomelli75@gmail.com" class="auth_mailsup> ; Erlinda V. Ortiz<sup>bsup> ; Magdalena Kolacz<sup>csup> ; Alla P. Toropova<sup>dsup> ; Andrey A. Toropov<sup>dsup> ; Pablo R. Duchowicz<sup>csup> ; Eduardo A. Castro<sup>csup>
- 关键词：QSAR theory ; Multivariable linear regression analysis ; c-Src tyrosine kinase ; Structural descriptors ; Pyrrolo-pyrimidine derivatives
- 刊名：Chemometrics and Intelligent Laboratory Systems
- 出版年：15 May 2014
- 年：2014
- 卷：134
- 期：Complete
- 页码：47-52
- 全文大小：471 K
文摘
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c-Src inhibitors displayed potent anticancer activity.
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The bioactivities of 80 pyrrolo-pyrimidines inhibitors were investigated.
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QSAR were constructed with constitutional, topological and flexible descriptors.
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The models were validated using the recommended by OECD guidelines.
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The statistical results are satisfactory and in line with published 3D-QSAR.