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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Autores principales: Duchowicz, Pablo Román, Castro, Eduardo A.
Formato: Articulo Revision
Lenguaje:Inglés
Publicado: 2009
Materias:
Ciencias Exactas
Química
clinical research
ADME/Tox properties
aqueous solubility
computer model
group contribution methods
physical chemistry
quantitative structure property relation
high throughput screening techniques
Lipinski rules
thermodynamics
molecular descriptors
QSPR theory
replacement method
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/37728
http://www.mdpi.com/1422-0067/10/6/2558
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-37728
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
clinical research
ADME/Tox properties
aqueous solubility
computer model
group contribution methods
physical chemistry
quantitative structure property relation
high throughput screening techniques
Lipinski rules
thermodynamics
molecular descriptors
QSPR theory
replacement method
spellingShingle Ciencias Exactas
Química
clinical research
ADME/Tox properties
aqueous solubility
computer model
group contribution methods
physical chemistry
quantitative structure property relation
high throughput screening techniques
Lipinski rules
thermodynamics
molecular descriptors
QSPR theory
replacement method
Duchowicz, Pablo Román
Castro, Eduardo A.
QSPR studies on aqueous solubilities of drug-like compounds
topic_facet Ciencias Exactas
Química
clinical research
ADME/Tox properties
aqueous solubility
computer model
group contribution methods
physical chemistry
quantitative structure property relation
high throughput screening techniques
Lipinski rules
thermodynamics
molecular descriptors
QSPR theory
replacement method
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.
format Articulo
Revision
author Duchowicz, Pablo Román
Castro, Eduardo A.
author_facet Duchowicz, Pablo Román
Castro, Eduardo A.
author_sort Duchowicz, Pablo Román
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
publishDate 2009
url http://sedici.unlp.edu.ar/handle/10915/37728
http://www.mdpi.com/1422-0067/10/6/2558
work_keys_str_mv AT duchowiczpabloroman qsprstudiesonaqueoussolubilitiesofdruglikecompounds
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bdutipo_str Repositorios
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