QSAR study for carcinogenicity in a large set of organic compounds

In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken from the "Galvez data set", that in...

Descripción completa

Detalles Bibliográficos
Autores principales:	Duchowicz, Pablo Román, Comelli, Nieves Carolina, Ortiz, Erlinda del Valle, Castro, Eduardo Alberto
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2012
Materias:	Química Ciencias Exactas Admet Carcinogenicity Molecular descriptors Multivariable linear regression analysis QSAR theory
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/97231 https://ri.conicet.gov.ar/11336/81029 http://www.currentdrugsafety.com/articles/104955/qsar-study-for-carcinogenicity-in-a-large-set-of-organic-compounds
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-97231
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Química Ciencias Exactas Admet Carcinogenicity Molecular descriptors Multivariable linear regression analysis QSAR theory
spellingShingle	Química Ciencias Exactas Admet Carcinogenicity Molecular descriptors Multivariable linear regression analysis QSAR theory Duchowicz, Pablo Román Comelli, Nieves Carolina Ortiz, Erlinda del Valle Castro, Eduardo Alberto QSAR study for carcinogenicity in a large set of organic compounds
topic_facet	Química Ciencias Exactas Admet Carcinogenicity Molecular descriptors Multivariable linear regression analysis QSAR theory
description	In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken from the "Galvez data set", that include many marketed drugs. More than a thousand of geometry-independent molecular descriptors are simultaneously analyzed, obtained with the softwares E-Dragon and Recon. The variable subset selection method employed is the Replacement Method, and also the improved version Enhanced Replacement Method. The established models are properly validated through an external test set of compounds, and by means of the Leave-Group-Out Cross Validation method. In addition, we apply the Y-Randomization strategy and analyze the Applicability Domain of the developed model. Finally, we compare the results obtained in present study with the previous ones from the literature. The novelty of present work relies on the development of an alternative predictive structure-carcinogenicity relationship in a large heterogeneous set of organic compounds, by only using a reduced number of geometry independent molecular descriptors.
format	Articulo Articulo
author	Duchowicz, Pablo Román Comelli, Nieves Carolina Ortiz, Erlinda del Valle Castro, Eduardo Alberto
author_facet	Duchowicz, Pablo Román Comelli, Nieves Carolina Ortiz, Erlinda del Valle Castro, Eduardo Alberto
author_sort	Duchowicz, Pablo Román
title	QSAR study for carcinogenicity in a large set of organic compounds
title_short	QSAR study for carcinogenicity in a large set of organic compounds
title_full	QSAR study for carcinogenicity in a large set of organic compounds
title_fullStr	QSAR study for carcinogenicity in a large set of organic compounds
title_full_unstemmed	QSAR study for carcinogenicity in a large set of organic compounds
title_sort	qsar study for carcinogenicity in a large set of organic compounds
publishDate	2012
url	http://sedici.unlp.edu.ar/handle/10915/97231 https://ri.conicet.gov.ar/11336/81029 http://www.currentdrugsafety.com/articles/104955/qsar-study-for-carcinogenicity-in-a-large-set-of-organic-compounds
work_keys_str_mv	AT duchowiczpabloroman qsarstudyforcarcinogenicityinalargesetoforganiccompounds AT comellinievescarolina qsarstudyforcarcinogenicityinalargesetoforganiccompounds AT ortizerlindadelvalle qsarstudyforcarcinogenicityinalargesetoforganiccompounds AT castroeduardoalberto qsarstudyforcarcinogenicityinalargesetoforganiccompounds
bdutipo_str	Repositorios
_version_	1764820492475170816

QSAR study for carcinogenicity in a large set of organic compounds

Ejemplares similares