fu,brain Predictor

Welcome to the fu,brain predictor, a program for the prediction of fu,brain (fraction unbound in brain homogenate).

SDF file

How to use

Upload molecule(s) as an SDF/MOL file and click the "Proceed" button.

• In preparing the input file, use Open Babel¹ (http://openbabel.org/wiki/Main_Page) to generate 2D coordinates.
• You can include up to 30 compounds in the input file. It takes about 20-30 seconds to complete the calculations for 10 compounds.
• The user uploaded lists and calculations are retained while the web browser session is active. All the data are deleted on exiting the browser.

The model information

Model	Type	Output	Dataset	Accuracy	Method	Descriptor
fu,brain	Regression	fu,brain value	Esaki et al. 2	R2 = 0.630 RMSE = 0.477	Gradient Boosting	CDK3 Mordred4 PaDEL5

For details please refer to Esaki et al. ²

References

1. O'Boyle, N. M.; Banck, M.; James, C. A.; Morley, C.; Vandermeersch, T.; Hutchison, G. R., Open Babel: An open chemical toolbox. J. Cheminform. 2011; 3:33.
2. Esaki, T., Ohashi, R., Watanabe, R., Natsume-Kitatani, Y., Kawashima, H., Nagao, C., Mizuguchi, K., Computational model to predict the fraction of unbound drug in the brain. J. Chem. Inform. Model. 2019; 59(7):3251-3261.
3. Steinbeck, C.; Han, Y.; Kuhn, S.; Horlacher, O.; Luttmann, E.; Willighagen, E., The Chemistry Development Kit (CDK): an open-source Java library for chemo- and bioinformatics. J. Chem. Inf. Comput. Sci. 2003; 43(2):493-500.
4. Moriwaki, H.; Tian, Y. S.; Kawashita, N.; Takagi, T., Mordred: a molecular descriptor calculator. J. Cheminform. 2018; 10(1):4.
5. Yap, C. W., PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints. J. Comput. Chem. 2011; 32(7):1466-1474.