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QSPR Studies on Aqueous Solubilities of Drug-Like Compounds
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
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Received: 11 April 2009; in revised form: 19 May 2009 / Accepted: 31 May 2009 / Published: 3 June 2009
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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Duchowicz, P.R.; Castro, E.A. QSPR Studies on Aqueous Solubilities of Drug-Like Compounds. Int. J. Mol. Sci. 2009, 10, 2558-2577.
Duchowicz PR, Castro EA. QSPR Studies on Aqueous Solubilities of Drug-Like Compounds. International Journal of Molecular Sciences. 2009; 10(6):2558-2577.
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.