A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs

Abstract In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logPo/w) of 195 substituted aromatic drugs. The molecular descriptors were calculated for each compound by the VLifeMDS. By applyin...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Asrin Bahmani, Saadi Saaidpour, Amin Rostami
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/6d59dccda86445c8b3cee3244f64c8e5
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:6d59dccda86445c8b3cee3244f64c8e5
record_format	dspace
spelling	oai:doaj.org-article:6d59dccda86445c8b3cee3244f64c8e52021-12-02T11:53:01ZA Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs10.1038/s41598-017-05964-z2045-2322https://doaj.org/article/6d59dccda86445c8b3cee3244f64c8e52017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05964-zhttps://doaj.org/toc/2045-2322Abstract In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logPo/w) of 195 substituted aromatic drugs. The molecular descriptors were calculated for each compound by the VLifeMDS. By applying genetic algorithm/multiple linear regressions (GA/MLR) the most relevant descriptors were selected to build a QSPR model. The robustness of the model was characterized by the statistical validation and applicability domain (AD). The prediction results from MLR are in good agreement with the experimental values. The R2 and Q2 LOO for MLR are 0.9433, 0.9341. The AD of the model was analyzed based on the Williams plot. The effects of different selected descriptors are described.Asrin BahmaniSaadi SaaidpourAmin RostamiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-14 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Asrin Bahmani Saadi Saaidpour Amin Rostami A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs
description	Abstract In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logPo/w) of 195 substituted aromatic drugs. The molecular descriptors were calculated for each compound by the VLifeMDS. By applying genetic algorithm/multiple linear regressions (GA/MLR) the most relevant descriptors were selected to build a QSPR model. The robustness of the model was characterized by the statistical validation and applicability domain (AD). The prediction results from MLR are in good agreement with the experimental values. The R2 and Q2 LOO for MLR are 0.9433, 0.9341. The AD of the model was analyzed based on the Williams plot. The effects of different selected descriptors are described.
format	article
author	Asrin Bahmani Saadi Saaidpour Amin Rostami
author_facet	Asrin Bahmani Saadi Saaidpour Amin Rostami
author_sort	Asrin Bahmani
title	A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs
title_short	A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs
title_full	A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs
title_fullStr	A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs
title_full_unstemmed	A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs
title_sort	simple, robust and efficient computational method for n-octanol/water partition coefficients of substituted aromatic drugs
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/6d59dccda86445c8b3cee3244f64c8e5
work_keys_str_mv	AT asrinbahmani asimplerobustandefficientcomputationalmethodfornoctanolwaterpartitioncoefficientsofsubstitutedaromaticdrugs AT saadisaaidpour asimplerobustandefficientcomputationalmethodfornoctanolwaterpartitioncoefficientsofsubstitutedaromaticdrugs AT aminrostami asimplerobustandefficientcomputationalmethodfornoctanolwaterpartitioncoefficientsofsubstitutedaromaticdrugs AT asrinbahmani simplerobustandefficientcomputationalmethodfornoctanolwaterpartitioncoefficientsofsubstitutedaromaticdrugs AT saadisaaidpour simplerobustandefficientcomputationalmethodfornoctanolwaterpartitioncoefficientsofsubstitutedaromaticdrugs AT aminrostami simplerobustandefficientcomputationalmethodfornoctanolwaterpartitioncoefficientsofsubstitutedaromaticdrugs
_version_	1718394930456428544

A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs

Ejemplares similares