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

QSPR Studies on Aqueous Solubilities of Drug-Like Compounds

Pablo R. Duchowicz* email and Eduardo A. Castroemail
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), Diag. 113 y 64, C.C. 16, Suc.4, (1900) La Plata, Argentina
* Author to whom correspondence should be addressed.
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)
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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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Cite This Article

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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