eTOXlab, an open source modeling framework for implementing predictive models in production environments

Journal of Cheminformatics
Pau CarrióManuel Pastor

Abstract

Computational models based in Quantitative-Structure Activity Relationship (QSAR) methodologies are widely used tools for predicting the biological properties of new compounds. In many instances, such models are used as a routine in the industry (e.g. food, cosmetic or pharmaceutical industry) for the early assessment of the biological properties of new compounds. However, most of the tools currently available for developing QSAR models are not well suited for supporting the whole QSAR model life cycle in production environments. We have developed eTOXlab; an open source modeling framework designed to be used at the core of a self-contained virtual machine that can be easily deployed in production environments, providing predictions as web services. eTOXlab consists on a collection of object-oriented Python modules with methods mapping common tasks of standard modeling workflows. This framework allows building and validating QSAR models as well as predicting the properties of new compounds using either a command line interface or a graphic user interface (GUI). Simple models can be easily generated by setting a few parameters, while more complex models can be implemented by overriding pieces of the original source code. eTOXlab...Continue Reading

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Citations

Sep 16, 2016·Journal of Molecular Graphics & Modelling·Somayeh PirhadiDavid Ryan Koes
Nov 11, 2015·Archives of Toxicology·Pau CarrióManuel Pastor
Feb 9, 2017·Journal of Chemical Information and Modeling·Eleni Kotsampasakou, Gerhard F Ecker
Jun 28, 2017·Toxicology·Eleni KotsampasakouGerhard F Ecker
Nov 22, 2017·Journal of Cheminformatics·Luigi CapoferriDaan P Geerke
Oct 3, 2017·Bioinformatics·Oriol López-MassaguerManuel Pastor
Jan 18, 2018·Journal of Cheminformatics·Samina Kausar, Andre O Falcao
Apr 24, 2019·SAR and QSAR in Environmental Research·U NorinderJ L Medina-Franco
Mar 5, 2016·BioMed Research International·Abbas AkkasiNazife Dimililer
Jun 1, 2015·Molecular Informatics·Ferran SanzManuel Pastor
Nov 1, 2017·Journal of Cheminformatics·Jie DongDong-Sheng Cao
Dec 12, 2018·Journal of Chemical Information and Modeling·Peter PogányStephen D Pickett

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Software Mentioned

Moka
Orange
PaDel
R
eTOXlab VM
eTOXlab
Linux
Python
eTOXsys
predict

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