Comparison of four models to predict intrinsic solubility of drugs

The aqueous solubility of drugs/drug candidates (S<sub>w</sub>) is one of the crucial physicochemical parameters in drug discovery studies and any computational method to predict the solubility is highly in demand in the pharmaceutical industry. This work is aimed to compare the accuracy...

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Detalles Bibliográficos
Autores principales: Shayanfar, Ali, Jouyban, Abolghasem
Formato: Articulo
Lenguaje:Inglés
Publicado: 2011
Materias:
Farmacia
drug and drug-like molecules; excess molar refraction (E); intrinsic solubility; prediction
Solubilidad
Procesos Fisicoquímicos
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/8333
http://www.latamjpharm.org/resumenes/30/8/LAJOP_30_8_1_11.pdf
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-8333
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Farmacia
drug and drug-like molecules; excess molar refraction (E); intrinsic solubility; prediction
Solubilidad
Procesos Fisicoquímicos
spellingShingle Farmacia
drug and drug-like molecules; excess molar refraction (E); intrinsic solubility; prediction
Solubilidad
Procesos Fisicoquímicos
Shayanfar, Ali
Jouyban, Abolghasem
Comparison of four models to predict intrinsic solubility of drugs
topic_facet Farmacia
drug and drug-like molecules; excess molar refraction (E); intrinsic solubility; prediction
Solubilidad
Procesos Fisicoquímicos
description The aqueous solubility of drugs/drug candidates (S<sub>w</sub>) is one of the crucial physicochemical parameters in drug discovery studies and any computational method to predict the solubility is highly in demand in the pharmaceutical industry. This work is aimed to compare the accuracy of a recently proposed model (logS<sub>w</sub>=-1.120E-0.599ClogP) composed of two computational descriptors; excess molar refraction (E) and calculated partition coefficient of octanol to water (ClogP) with the accuracies of the Hansch model, general solubility equation and linear solvation energy relationship model. These results showed that the prediction capability of the proposed model is better than those of three famous models and the E is a crucial descriptor for aqueous solubility prediction of drugs and drug-like molecules.
format Articulo
Articulo
author Shayanfar, Ali
Jouyban, Abolghasem
author_facet Shayanfar, Ali
Jouyban, Abolghasem
author_sort Shayanfar, Ali
title Comparison of four models to predict intrinsic solubility of drugs
title_short Comparison of four models to predict intrinsic solubility of drugs
title_full Comparison of four models to predict intrinsic solubility of drugs
title_fullStr Comparison of four models to predict intrinsic solubility of drugs
title_full_unstemmed Comparison of four models to predict intrinsic solubility of drugs
title_sort comparison of four models to predict intrinsic solubility of drugs
publishDate 2011
url http://sedici.unlp.edu.ar/handle/10915/8333
http://www.latamjpharm.org/resumenes/30/8/LAJOP_30_8_1_11.pdf
work_keys_str_mv AT shayanfarali comparisonoffourmodelstopredictintrinsicsolubilityofdrugs
AT jouybanabolghasem comparisonoffourmodelstopredictintrinsicsolubilityofdrugs
bdutipo_str Repositorios
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