QSPR studies on aqueous solubilities of drug-like compounds

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 a...

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Bibliographic Details
Published in:International Journal of Molecular Sciences 2009-06, Vol.10 (6), p.2558-2577
Main Authors: Duchowicz, Pablo R, Castro, Eduardo A
Format: Article
Language:English
Subjects:
ADME/Tox properties
aqueous solubility
group contribution methods
high throughput screening techniques
Humans
Lipinski rules
molecular descriptors
Pharmaceutical Preparations - chemistry
Pharmaceutical Preparations - metabolism
QSPR theory
Quantitative Structure-Activity Relationship
replacement method
Review
Solubility
Water - chemistry
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Summary: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.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms10062558