3D-QSAR Modeling of Substituted Thiophene-Anthranilamides as Potent Inhibitors of Human Factor XA Using Quantum Chemical Descriptors
International Journal of Science and Research (IJSR)

International Journal of Science and Research (IJSR)
www.ijsr.net | Open Access | Fully Refereed | Peer Reviewed International Journal

ISSN: 2319-7064



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Research Paper | Chemistry | Morocco | Volume 4 Issue 2, February 2015

3D-QSAR Modeling of Substituted Thiophene-Anthranilamides as Potent Inhibitors of Human Factor XA Using Quantum Chemical Descriptors

K. Dguigui, M. Elhallaoui

The potent inhibitors of human factor Xa of 54 thiophene derivatives were modeled by quantitative structure-activity relationship (QSAR) using density functional theory (DFT) to generate quantum descriptors. From the pool of descriptors chosen to generate the QSAR model, four descriptors are selected by multiple linear regression MLR method with a correlation coefficient RRLM= 0, 95. The predictive ability of the proposed model was assessed using neural network RNN = 0, 98 and validated by internal leave one out cross validation RCV=0, 90.

Keywords: factors Xa inhibitor, anticoagulant, QSAR, MLR, Neural Network, Cross Validation

Edition: Volume 4 Issue 2, February 2015

Pages: 1237 - 1247

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How to Cite this Article?

K. Dguigui, M. Elhallaoui, "3D-QSAR Modeling of Substituted Thiophene-Anthranilamides as Potent Inhibitors of Human Factor XA Using Quantum Chemical Descriptors", International Journal of Science and Research (IJSR), https://www.ijsr.net/search_index_results_paperid.php?id=SUB141000, Volume 4 Issue 2, February 2015, 1237 - 1247

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