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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.

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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 Explorer QDB Predictor

Name Type n

R2

σ

Training set training 180 0.889 0.507
Eq2: Split model i

Regression model (regression)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set i training 92 0.889 0.521
Validation set external validation 88 0.888 0.498

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

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dc.date.accessioned 2016-08-22T13:42:54Z
dc.date.available 2016-08-22T13:42:54Z
dc.date.issued 2016-08-22
dc.identifier.uri http://hdl.handle.net/10967/181
dc.identifier.uri http://dx.doi.org/10.15152/QDB.181
dc.description.abstract QSARINS (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.publisher Iiris Kahn
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title 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.property.endpoint 6. Other (PBT Index) en_US
qdb.property.species Pimephales promelas (Fathead minnow) en_US
qdb.descriptor.application PaDEL-Descriptor 2.18 en_US
qdb.prediction.application QSARINS 2.2 en_US
bibtex.entry article en_US
bibtex.entry.author Gramatica, P.
bibtex.entry.author Chirico, N.
bibtex.entry.author Papa, E.
bibtex.entry.author Cassani, S.
bibtex.entry.author Kovarich, S.
bibtex.entry.doi 10.1002/jcc.23361 en_US
bibtex.entry.journal J. Comput. Chem. en_US
bibtex.entry.month Jun
bibtex.entry.number 24 en_US
bibtex.entry.pages 2121–2132 en_US
bibtex.entry.title QSARINS: A new software for the development, analysis, and validation of QSAR MLR models en_US
bibtex.entry.volume 34 en_US
bibtex.entry.year 2013
qdb.model.type Regression model (regression) en_US
qdb.model.qmrf Eq1=Q15-66-0016 en_US
qdb.model.qmrf Eq2=Q15-66-0016


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