Int. J. Mol. Sci. 2009, 10(6), 2558-2577; doi:10.3390/ijms10062558

QSPR Studies on Aqueous Solubilities of Drug-Like Compounds

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Received: 11 April 2009; in revised form: 19 May 2009 / Accepted: 31 May 2009 / Published: 3 June 2009
(This article belongs to the Special Issue Recent Advances in QSAR/QSPR Theory)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: A rapidly growing area of modern pharmaceutical research is the prediction of aqueous solubility of drug-sized compounds from their molecular structures. There exist many different reasons for considering this physico-chemical property as a key parameter: the design of novel entities with adequate aqueous solubility brings many advantages to preclinical and clinical research and development, allowing improvement of the Absorption, Distribution, Metabolization, and Elimination/Toxicity profile and “screenability” of drug candidates in High Throughput Screening techniques. This work compiles recent QSPR linear models established by our research group devoted to the quantification of aqueous solubilities and their comparison to previous research on the topic.
Keywords: QSPR theory; aqueous solubility; ADME/Tox properties; Lipinski rules; molecular descriptors; replacement method; group contribution methods; high throughput screening techniques
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MDPI and ACS Style

Duchowicz, P.R.; Castro, E.A. QSPR Studies on Aqueous Solubilities of Drug-Like Compounds. Int. J. Mol. Sci. 2009, 10, 2558-2577.

AMA Style

Duchowicz PR, Castro EA. QSPR Studies on Aqueous Solubilities of Drug-Like Compounds. International Journal of Molecular Sciences. 2009; 10(6):2558-2577.

Chicago/Turabian Style

Duchowicz, Pablo R.; Castro, Eduardo A. 2009. "QSPR Studies on Aqueous Solubilities of Drug-Like Compounds." Int. J. Mol. Sci. 10, no. 6: 2558-2577.

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