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Computational aqueous solubility prediction for drug-like compounds in congeneric series

Du-Cuny, Lei and Huwyler, Jörg and Wiese, Michael and Kansy, Manfred. (2008) Computational aqueous solubility prediction for drug-like compounds in congeneric series. European Journal of Medicinal Chemistry, 43 (3). pp. 501-512.

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Official URL: http://edoc.unibas.ch/54624/

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Abstract

It was the aim of the present work to develop a quantitative structure-property relationship (QSPR) model for predicting the aqueous solubility of drug-like compounds in congeneric series. Lipophilicity combined with structural fragment information, fragmental based correction factors and congeneric series indices were used as descriptors for a principal component analysis (PCA) followed by multivariate partial least squares regression statistics (PLS). The derived PLS regression model for the prediction of solubility parameters was based on an in-house data set of 2473 drug-like compounds. The generated PLS model had a coefficient of determination (R(2))=0.844 and a root-mean-square (rms) error of 0.51 log units. It predicted the solubility of the test data set with a high degree of accuracy (R(2)=0.81). In addition, the PLS model was successful in predicting the solubility of new congeneric test sets when solubility values of corresponding scaffolds were accessible.
Faculties and Departments:05 Faculty of Science > Departement Pharmazeutische Wissenschaften > Pharmazie > Pharmazeutische Technologie (Huwyler)
UniBasel Contributors:Huwyler, Jörg
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Elsevier
ISSN:0223-5234
e-ISSN:1768-3254
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:28 Nov 2017 10:29
Deposited On:28 Nov 2017 10:29

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