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Exploration of new scaffolds pyrazole derivatives containing thiourea skeleton as anticancer activity using QSAR approach

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Abstract

A forty six compounds series of potential epidermal growth factor receptor kinase inhibitors of pyrazole derivatives containing thiourea analogs were subjected to quantitative structure–activity relationship analyses. The QSAR model developed gave good predictive correlation coefficient (r 2) of 0.8225, significant cross-validated correlation coefficient (q 2) of 0.7322, r 2 for external test set (pred_r 2) 0.7883 was developed. It will be useful to build a QSAR model to predict and optimize the properties and activities of pyrazole derivatives and determine key structural requirements for their enhanced anticancer activity.

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Acknowledgements

The author M. C. Sharma would like to thank VLife Sciences Technologies Pvt. Ltd. Pune for providing the trial version software facility.

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Authors and Affiliations

  1. School of Pharmacy, Devi Ahilya University Takshila Campus, Khandwa Road, Indore, MP, 452 001, India

    M. C. Sharma

  2. School of Computing Science and Engineering, VIT University, Chennai, TN, 600127, India

    S. Sharma

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  1. M. C. Sharma
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  2. S. Sharma
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Correspondence to M. C. Sharma.

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Sharma, M.C., Sharma, S. Exploration of new scaffolds pyrazole derivatives containing thiourea skeleton as anticancer activity using QSAR approach. Netw Model Anal Health Inform Bioinforma 6, 10 (2017). https://doi.org/10.1007/s13721-017-0151-z

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  • DOI: https://doi.org/10.1007/s13721-017-0151-z

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