Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

QsarDB Repository

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

QDB archive DOI: 10.15152/QDB.181   DOWNLOAD

QsarDB content

Property PBT_Index: PBT Index i

Eq1: Full model i

Regression model (regression)   QMRF

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1800.8890.507
Eq2: Split model i

Regression model (regression)   QMRF

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training set itraining920.8890.521
Validation setexternal validation880.8880.498

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Kahn, I. Data for: QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. QsarDB repository, QDB.181. 2016. http://dx.doi.org/10.15152/QDB.181

  • Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. J. Comput. Chem. 2013, 34, 2121–2132. http://dx.doi.org/10.1002/jcc.23361

Metadata

Show simple item record

dc.date.accessioned2016-08-22T13:42:54Z
dc.date.available2016-08-22T13:42:54Z
dc.date.issued2016-08-22
dc.identifier.urihttp://hdl.handle.net/10967/181
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.181
dc.description.abstractQSARINS (QSAR-INSUBRIA) is a new software for the development and validation of multiple linear regression Quantitative Structure-Activity Relationship (QSAR) models by Ordinary Least Squares method and Genetic Algorithm for variable selection. This program is mainly focused on the external validation of QSAR models. Various tools for explorative analysis of the datasets by Principal Component Analysis, prereduction of input molecular descriptors, splitting of datasets in training and prediction sets, detection of outliers and interpolated or extrapolated predictions, internal and external validation by different parameters, consensus modeling and various plots for visualizations are implemented. QSARINS is a user-friendly platform for QSAR modeling in agreement with the OECD Principles and for the analysis of the reliability of the obtained predicted data. The Insubria Persistent Bioaccumulative and Toxic (PBT) Index model for the prediction of the cumulative behavior of new chemicals as PBTs is implemented. Additionally, QSARINS allows the user to validate single models, predeveloped using also different software.
dc.publisherIiris Kahn
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleGramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.
qdb.property.endpoint6. Other (PBT Index)en_US
qdb.property.speciesPimephales promelas (Fathead minnow)en_US
qdb.descriptor.applicationPaDEL-Descriptor 2.18en_US
qdb.prediction.applicationQSARINS 2.2en_US
bibtex.entryarticleen_US
bibtex.entry.authorGramatica, P.
bibtex.entry.authorChirico, N.
bibtex.entry.authorPapa, E.
bibtex.entry.authorCassani, S.
bibtex.entry.authorKovarich, S.
bibtex.entry.doi10.1002/jcc.23361en_US
bibtex.entry.journalJ. Comput. Chem.en_US
bibtex.entry.monthJun
bibtex.entry.number24en_US
bibtex.entry.pages2121–2132en_US
bibtex.entry.titleQSARINS: A new software for the development, analysis, and validation of QSAR MLR modelsen_US
bibtex.entry.volume34en_US
bibtex.entry.year2013
qdb.model.typeRegression model (regression)en_US
qdb.model.qmrfEq1=Q15-66-0016en_US
qdb.model.qmrfEq2=Q15-66-0016


Files in this item

NameDescriptionFormatSizeView
Q15-66-0016.pdfQMRFPDF44.84KbView/Open
2013JCC2121.qdb.zipQSARs for PBT Indexapplication/zip92.97KbView/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show simple item record