QSAR workbench: automating QSAR modeling to drive compound design.
J Comput Aided Mol Des
; 27(4): 321-36, 2013 Apr.
Article
em En
| MEDLINE
| ID: mdl-23615761
ABSTRACT
We describe the QSAR Workbench, a system for the building and analysis of QSAR models. The system is built around the Pipeline Pilot workflow tool and provides access to a variety of model building algorithms for both continuous and categorical data. Traditionally models are built on a one by one basis and fully exploring the model space of algorithms and descriptor subsets is a time consuming basis. The QSAR Workbench provides a framework to allow for multiple models to be built over a number of modeling algorithms, descriptor combinations and data splits (training and test sets). Methods to analyze and compare models are provided, enabling the user to select the most appropriate model. The Workbench provides a consistent set of routines for data preparation and chemistry normalization that are also applied for predictions. The Workbench provides a large degree of automation with the ability to publish preconfigured model building workflows for a variety of problem domains, whilst providing experienced users full access to the underlying parameterization if required. Methods are provided to allow for publication of selected models as web services, thus providing integration with the chemistry desktop. We describe the design and implementation of the QSAR Workbench and demonstrate its utility through application to two public domain datasets.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Desenho de Fármacos
/
Relação Quantitativa Estrutura-Atividade
/
Modelos Biológicos
Tipo de estudo:
Prognostic_studies
Limite:
Humans
Idioma:
En
Revista:
J Comput Aided Mol Des
Assunto da revista:
BIOLOGIA MOLECULAR
/
ENGENHARIA BIOMEDICA
Ano de publicação:
2013
Tipo de documento:
Article
País de afiliação:
Reino Unido