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Short Communication
Accurate In Silico log P Predictions: One Can't Embrace the Unembraceable
Article first published online: 5 MAY 2009
DOI: 10.1002/qsar.200960003
Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Issue
QSAR & Combinatorial Science
Special Issue: EuroQSAR 2008
Volume 28, Issue 8, pages 845–849, August 2009
Additional Information
How to Cite
Tetko, I., Poda, G., Ostermann, C. and Mannhold, R. (2009), Accurate In Silico log P Predictions: One Can't Embrace the Unembraceable. QSAR & Combinatorial Science, 28: 845–849. doi: 10.1002/qsar.200960003
Publication History
- Issue published online: 10 AUG 2009
- Article first published online: 5 MAY 2009
- Manuscript Accepted: 11 FEB 2009
- Manuscript Received: 12 DEC 2008
- Abstract
- References
- Cited By
Keywords:
- Lipophilicity;
- Structure-property relationships;
- Computational chemistry
Abstract
Prediction accuracy of in silico methods for physicochemical and ADMET properties of drugs is an actual matter of controversial discussions. With a particular concern on log P prediction methods, we discuss here, how understanding the limitations of methods, their applicability domains and their prediction accuracies, as well as the use of local models can help to establish accurate and meaningful in silico predictions.