On the misleading use of for QSAR model comparison
Abstract Quantitative Structure–Activity Relationship (QSAR) models play a central role in
medicinal chemistry, toxicology and computer‐assisted molecular design, as well as a …
medicinal chemistry, toxicology and computer‐assisted molecular design, as well as a …
[HTML][HTML] On two novel parameters for validation of predictive QSAR models
P Pratim Roy, S Paul, I Mitra, K Roy - Molecules, 2009 - mdpi.com
Validation is a crucial aspect of quantitative structure–activity relationship (QSAR) modeling.
The present paper shows that traditionally used validation parameters (leave-one-out Q 2 for …
The present paper shows that traditionally used validation parameters (leave-one-out Q 2 for …
Experimental errors in QSAR modeling sets: what we can do and what we cannot do
Numerous chemical data sets have become available for quantitative structure–activity
relationship (QSAR) modeling studies. However, the quality of different data sources may be …
relationship (QSAR) modeling studies. However, the quality of different data sources may be …
The effect of noise on the predictive limit of QSAR models
A key challenge in the field of Quantitative Structure Activity Relationships (QSAR) is how to
effectively treat experimental error in the training and evaluation of computational models. It …
effectively treat experimental error in the training and evaluation of computational models. It …
[HTML][HTML] Reliably assessing prediction reliability for high dimensional QSAR data
J Huang, X Fan - Molecular diversity, 2013 - Springer
Predictability and prediction reliability are of utmost important to characterize a good
Quantitative structure–activity relationships (QSAR) model. However, validation methods are …
Quantitative structure–activity relationships (QSAR) model. However, validation methods are …
Enhanced QSAR model performance by integrating structural and gene expression information
Despite decades of intensive research and a number of demonstrable successes,
quantitative structure-activity relationship (QSAR) models still fail to yield predictions with …
quantitative structure-activity relationship (QSAR) models still fail to yield predictions with …
Prediction reliability of QSAR models: an overview of various validation tools
The reliability of any quantitative structure–activity relationship (QSAR) model depends on
multiple aspects such as the accuracy of the input dataset, selection of significant …
multiple aspects such as the accuracy of the input dataset, selection of significant …
On the use of the metric rm 2 as an effective tool for validation of QSAR models in computational drug design and predictive toxicology
K Roy, I Mitra - Mini Reviews in Medicinal Chemistry, 2012 - ingentaconnect.com
Validation of quantitative structure-activity relationship (QSAR) models plays a key role for
the selection of robust and predictive models that may be employed for further activity …
the selection of robust and predictive models that may be employed for further activity …
How to judge predictive quality of classification and regression based QSAR models?
K Roy, S Kar - Frontiers in computational chemistry, 2015 - Elsevier
Quantitative structure-activity relationship (QSAR) is a statistical modelling approach that
can be used in drug discovery, environmental fate modeling, property and activity prediction …
can be used in drug discovery, environmental fate modeling, property and activity prediction …
Towards the revival of interpretable QSAR models
W Shoombuatong, P Prathipati, W Owasirikul… - Advances in QSAR …, 2017 - Springer
Quantitative structure-activity relationship (QSAR) has been instrumental in aiding medicinal
chemists and physical scientists in understanding how modification of substituents at …
chemists and physical scientists in understanding how modification of substituents at …