Renal-ex Predictor

Welcome to the Renal-ex predictor, a program for the prediction of fe (fraction excreted in urine, Low/Medium-High), CR type (clearance ratio type, Reabsorption/Intermediate/Secretion), and CLr (renal clearance)

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
fe class	2 class	Low (< 0.3) Medium-High (> 0.3)	Watanabe et al. 2	Kappa: 0.49 Balanced accuracy: 0.74	RF3	Mordred4 PaDEL5
CR type	3 class	Reabsorption Intermediate Secretion	Watanabe et al. 2	Kappa: 0.32 Balanced accuracy: 0.70, 0.58 and 0.68 in Reabsorption, Intermediate and Secretion, respectively	RF3	Mordred4 PaDEL5
CLr	Regression	CLr value	Watanabe et al. 2	In higher range of CLr (more than 1.02 mL/min/kg), 70.5% of samples were fell in within 2-fold error	RF3 PLS	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.; Ohashi, R.; Esaki, T.; Kawashima, H.; Natsume-Kitatani, Y.; Nagao, C.; Mizuguchi, K.: Development of an in silico prediction system of human renal excretion and clearance from chemical structure information incorporating fraction unbound in plasma as a descriptor. Sci. Rep. 2019; 9(1):18782.
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.