Fa Predictor

Welcome to the Fa predictor, a program for the prediction of Fa (fraction absorbed), Papp (permeability coefficient for Caco-2), and D-Sol (solubility near pH 7 by dried DMSO method).

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
Fa class 3 class
  • Low (0-0.2)
  • Moderate (0.2-0.7)
  • High (0.7-1.0)
Esaki et al. 2
  • Accuracy: 0.836
  • Kappa: 0.560
RF3
  • CDK4
  • Mordred5
  • PaDEL6
Papp class 2 class
  • Low (< 10-5 cm/s)
  • High (> 10-5 cm/s)
Esaki et al. 2
  • Accuracy: 0.810
  • Kappa: 0.601
R-SVM
  • CDK4
  • Mordred5
  • PaDEL6
D-Sol class 2 class
  • Low (< 10 μg/mL)
  • High (> 10 μg/mL)
Esaki et al. 2
  • Accuracy: 0.811
  • Kappa: 0.628
L-SVM
  • CDK4
  • Mordred5
  • PaDEL6

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., Komura, H., Mizuguchi, K., Constructing an in silico three-class predictor of human intestinal absorption with Caco-2 permeability and dried-DMSO solubility. J. Pharm. Sci. 2019; (accepted).
  3. Breiman, L., Random Forest. Machine Learn. 2001; 45(1):5-32.
  4. 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.
  5. Moriwaki, H.; Tian, Y. S.; Kawashita, N.; Takagi, T., Mordred: a molecular descriptor calculator. J. Cheminform. 2018; 10(1):4.
  6. Yap, C. W., PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints. J. Comput. Chem. 2011; 32(7):1466-1474.