fu,p Predictor

Welcome to the fu,p predictor, a program for the prediction of fu,p (fraction unbound in human plasma).

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,p class	3 class	Low (0.001-0.05) Medium (0.05-0.2) High (0.2-1.0)	Watanabe et al. 2	Accuracy: 0.676 True positive rate in Low class: 0.826	RF3	Mordred4 PaDEL5
fu,p	Regression	fu,p value	Watanabe et al. 2	R2 = 0.691	RF3	Mordred4 PaDEL5

For details please refer to Watanabe 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. Watanabe, R., Esaki, T., Kawashima, H., Natsume-Kitatani, Y., Nagao, C., Ohashi, R., Mizuguchi, K., Predicting fraction unbound in human plasma from chemical structure: improved accuracy in the low value ranges. Mol. Pharm. 2018; 15(11):5302-5311.
3. Breiman, L., Random Forest. Machine Learn. 2001; 45(1):5-32.
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.