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Open Access Green as soon as Postprint is submitted to ZB.
Accurate in silico log P predictions: One can't embrace the unembraceable.
Mol. Inform. 28, 845-849 (2009)
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.
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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
Lipophilicity; Structure-property relationships; Computational chemistry; associative neural networks; applicability domain; lipophilicity; alogps-2.1; chemistry; qsar
ISSN (print) / ISBN
1868-1743
e-ISSN
1868-1751
Journal
Molecular Informatics
Quellenangaben
Volume: 28,
Issue: 8,
Pages: 845-849
Publisher
Wiley
Publishing Place
Weinheim
Non-patent literature
Publications
Reviewing status
Peer reviewed