Overview

This page provides on-line prediction of toxicity against Tetrahymena pyriformis and estimates accuracy of predictions for several methods and consensus model as described in Zhu et al., 2008 and Tetko et al., 2008. The T. pyriformis toxicity of molecules is measured as the logarithm of 50% growth inhibitory concentration (pIGC50) values. The growth inhibition is a commonly accepted toxicity screening tool that has been under development and implementation by Prof. T.W. Schultz and co-workers for many years. More information about this toxicity can be found at TETRATOX database.

You are welcome to proceed to the toxicity prediction page

Acknowledgements

3D to 2D conversion of molecules is performed on-line using CORINA program, which was courtesly provided by Molecular Network GmbH. You can draw molecules using the JME Molecular Editor developed by Peter Ertl.

References

Zhu, H.; Tropsha, A.; Fourches, D.; Varnek, A.; Papa, E.; Gramatica, P.; Oberg, T.; Dao, P.; Cherkasov, A.; Tetko, I. V., Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis. J. Chem. Inf. Model. 2008, 48, (4), 766-784.


Tetko, I. V.; Sushko, I.; Pandey, A. K.; Tropsha, A.; Zhu, H.; Papa, E.; Oberg, T.; Todeschini, R.; Fourches, D.; Varnek, A., Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: Focusing on applicability domain and overfitting by variable selection. J. Chem. Inf. Model. 2008, 48, (9), 1733-46.