QSPR Studies on Aqueous Solubilities of Drug-Like Compounds

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
Main Authors: Eduardo A. Castro, Pablo R. Duchowicz
Format: Article
Language:English
Published: MDPI AG 2009-06-01
Series:International Journal of Molecular Sciences
Subjects:
QSPR theory
aqueous solubility
ADME/Tox properties
Lipinski rules
molecular descriptors
replacement method
group contribution methods
high throughput screening techniques
Online Access:http://www.mdpi.com/1422-0067/10/6/2558/
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spelling doaj-57fe5d2a6c3b40089b239aa6fc2603652020-11-25T00:24:04ZengMDPI AGInternational Journal of Molecular Sciences1422-00672009-06-011062558257710.3390/ijms10062558QSPR Studies on Aqueous Solubilities of Drug-Like CompoundsEduardo A. CastroPablo R. DuchowiczA 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. http://www.mdpi.com/1422-0067/10/6/2558/QSPR theoryaqueous solubilityADME/Tox propertiesLipinski rulesmolecular descriptorsreplacement methodgroup contribution methodshigh throughput screening techniques
collection DOAJ
language English
format Article
sources DOAJ
author Eduardo A. Castro
Pablo R. Duchowicz
spellingShingle Eduardo A. Castro
Pablo R. Duchowicz
QSPR Studies on Aqueous Solubilities of Drug-Like Compounds
International Journal of Molecular Sciences
QSPR theory
aqueous solubility
ADME/Tox properties
Lipinski rules
molecular descriptors
replacement method
group contribution methods
high throughput screening techniques
author_facet Eduardo A. Castro
Pablo R. Duchowicz
author_sort Eduardo A. Castro
title QSPR Studies on Aqueous Solubilities of Drug-Like Compounds
title_short QSPR Studies on Aqueous Solubilities of Drug-Like Compounds
title_full QSPR Studies on Aqueous Solubilities of Drug-Like Compounds
title_fullStr QSPR Studies on Aqueous Solubilities of Drug-Like Compounds
title_full_unstemmed QSPR Studies on Aqueous Solubilities of Drug-Like Compounds
title_sort qspr studies on aqueous solubilities of drug-like compounds
publisher MDPI AG
series International Journal of Molecular Sciences
issn 1422-0067
publishDate 2009-06-01
description 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.
topic QSPR theory
aqueous solubility
ADME/Tox properties
Lipinski rules
molecular descriptors
replacement method
group contribution methods
high throughput screening techniques
url http://www.mdpi.com/1422-0067/10/6/2558/
work_keys_str_mv AT eduardoacastro qsprstudiesonaqueoussolubilitiesofdruglikecompounds
AT pablorduchowicz qsprstudiesonaqueoussolubilitiesofdruglikecompounds
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