Next Article in Journal
Effects of Propolis Extract and Propolis-Derived Compounds on Obesity and Diabetes: Knowledge from Cellular and Animal Models
Previous Article in Journal
Improving the Yields and Reaction Rate in the Ethanolysis of Soybean Oil by Using Mixtures of Lipase CLEAs
Open AccessArticle

Construction of Quantitative Structure Activity Relationship (QSAR) Models to Predict Potency of Structurally Diversed Janus Kinase 2 Inhibitors

1
Thailand Center of Excellence for Life Sciences (Public Organization), Ministry of Science and Technology, Bangkok 10400, Thailand
2
Department of Social and Applied Science, College of Industrial Technology, King Mongkut’s University of Technology North Bangkok, Bangkok 10800, Thailand
*
Author to whom correspondence should be addressed.
Academic Editor: Alejandro Speck-Planche
Molecules 2019, 24(23), 4393; https://doi.org/10.3390/molecules24234393
Received: 5 November 2019 / Revised: 24 November 2019 / Accepted: 28 November 2019 / Published: 1 December 2019
Janus kinase 2 (JAK2) inhibitors represent a promising therapeutic class of anticancer agents against many myeloproliferative disorders. Bioactivity data on pIC 50 of 2229 JAK2 inhibitors were employed in the construction of quantitative structure-activity relationship (QSAR) models. The models were built from 100 data splits using decision tree (DT), support vector machine (SVM), deep neural network (DNN) and random forest (RF). The predictive power of RF models were assessed via 10-fold cross validation, which afforded excellent predictive performance with R 2 and RMSE of 0.74 ± 0.05 and 0.63 ± 0.05, respectively. Moreover, test set has excellent performance of R 2 (0.75 ± 0.03) and RMSE (0.62 ± 0.04). In addition, Y-scrambling was utilized to evaluate the possibility of chance correlation of the predictive model. A thorough analysis of the substructure fingerprint count was conducted to provide insights on the inhibitory properties of JAK2 inhibitors. Molecular cluster analysis revealed that pyrazine scaffolds have nanomolar potency against JAK2. View Full-Text
Keywords: tyrosine kinase inhibitors; quantitative structure activity relationship; data mining; Janus kinase 2 tyrosine kinase inhibitors; quantitative structure activity relationship; data mining; Janus kinase 2
Show Figures

Figure 1

MDPI and ACS Style

Simeon, S.; Jongkon, N. Construction of Quantitative Structure Activity Relationship (QSAR) Models to Predict Potency of Structurally Diversed Janus Kinase 2 Inhibitors. Molecules 2019, 24, 4393.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop