Applicability domain

The applicability domain (AD) of a QSAR model is the physico-chemical, structural or biological space, knowledge or information on which the training… (More)
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Papers overview

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2015
2015
Quantitative Structure-Activity Relationship (QSAR) models have manifold applications in drug discovery, environmental fate… (More)
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2014
2014
Using a benchmark Ames mutagenicity data set, we evaluated the performance of molecular fingerprints as descriptors for… (More)
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2014
2014
Conformal prediction is introduced as an alternative approach to domain applicability estimation. The advantages of using… (More)
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2013
2013
BACKGROUND With the growing popularity of using QSAR predictions towards regulatory purposes, such predictive models are now… (More)
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Highly Cited
2011
Highly Cited
2011
The products of many bacterial non-ribosomal peptide synthetases (NRPS) are highly important secondary metabolites, including… (More)
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2010
2010
Classification models are frequent in QSAR modeling. It is of crucial importance to provide good accuracy estimation for… (More)
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2009
2009
The present work proposes a unified conceptual framework to describe and quantify the important issue of the Applicability… (More)
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Highly Cited
2009
Highly Cited
2009
This paper discusses the findings of a small scale research project which explored the possibility of adopting eco-design… (More)
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Highly Cited
2008
Highly Cited
2008
The estimation of the accuracy of predictions is a critical problem in QSAR modeling. The "distance to model" can be defined as a… (More)
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Highly Cited
2003
Highly Cited
2003
A b s t r a c t . The class Ii0 , ~ C (0, c~], of f-divergences investigated in this paper is defined in terms of a class of… (More)
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