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.

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.