fu,brain Predictor
Welcome to the fu,brain predictor, a program for the prediction of fu,brain (fraction unbound in brain homogenate).
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 |
|
Gradient Boosting |
|
For details please refer to Esaki et al. 2
References
- 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.
- 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.
- 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.
- Moriwaki, H.; Tian, Y. S.; Kawashita, N.; Takagi, T., Mordred: a molecular descriptor calculator. J. Cheminform. 2018; 10(1):4.
- Yap, C. W., PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints. J. Comput. Chem. 2011; 32(7):1466-1474.