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Zukić, S.; Maran, U. Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives. SAR QSAR Environ. Res. 2020, 31, 905-921.

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Zukić, S.; Maran, U. Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives. SAR QSAR Environ. Res. 2020, 31, 905-921.

QDB archive DOI: 10.15152/QDB.237   DOWNLOAD

QsarDB content

Property pIC50: Antiproliferative activity [cm/s]

Eq.1: QSAR model for antiproliferative activity for HeLa cells

Regression model (regression)

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Name Type n

R2

σ

Training set training 22 0.967 0.109
Validation set external validation 5 0.740 0.280
Test set testing 18 N/A N/A

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Zukic, S.; Maran, U. Data for: Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives. QsarDB repository, QDB.237. 2020. http://dx.doi.org/10.15152/QDB.237

  • Zukić, S.; Maran, U. Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives. SAR QSAR Environ. Res. 2020, 31, 905-921. http://dx.doi.org/10.1080/1062936X.2020.1839131

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Title: Zukić, S.; Maran, U. Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives. SAR QSAR Environ. Res. 2020, 31, 905-921.
Abstract: Cancer is continually one of the leading causes of death in humans, and new drug substances are therefore being developed. Thus, the anti-cancer activity of xanthene derivatives has become an important topic in the development of new and potent anti-cancer drug substances. Previously published novel series of xanthen-3-one and xanthen-1,8-dione derivatives have been synthesized in one of our laboratories and showed antiproliferative activity on HeLa cancer cell lines. This series serves good basis to develop quantitative structure-activity relationship (QSAR), to study the relations between antiproliferative activity and chemical structures. The QSAR model has been derived, that relies only on two-dimensional molecular descriptors and they provide mechanistic insight into antiproliferative activity of xanthene derivatives. Model is validated internally and externally and in addition with the set of inactive compounds of original data, confirming model applicability for the design and discovery of novel xanthene derivatives.
URI: http://hdl.handle.net/10967/237
http://dx.doi.org/10.15152/QDB.237
Date: 2020-11-25


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