fu,brain Predictor

Welcome to the fu,brain predictor, a program for the prediction of fu,brain(Fraction of Brain Homogenate).

How to use

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

The model information

Name Output Dataset R2 and RMSE Method Descriptors
Regression model fu,brain Esaki et al. 2018
  • R2 = 0.630
  • RMSE = 0.477
Gradient Boosting
  • CDK2
  • Mordred3
  • PaDEL-Descriptor4

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. 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.
  3. Moriwaki, H.; Tian, Y. S.; Kawashita, N.; Takagi, T., Mordred: a molecular descriptor calculator. J. Cheminform. 2018, 10 (1), 4.
  4. Yap, C. W., PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints. J. Comput. Chem. 2011, 32 (7), 1466-74.