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Int J Mol Sci. 2009 Jun 3;10(6):2558-77. doi: 10.3390/ijms10062558.

QSPR studies on aqueous solubilities of drug-like compounds.

Author information

1
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA, La Plata, Argentina. pabloducho@gmail.com <pabloducho@gmail.com>

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:

ADME/Tox properties; Lipinski rules; QSPR theory; aqueous solubility; group contribution methods; high throughput screening techniques; molecular descriptors; replacement method

PMID:
19582218
PMCID:
PMC2705505
DOI:
10.3390/ijms10062558
[Indexed for MEDLINE]
Free PMC Article
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