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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