The “double cross-validation” software tool for MLR QSAR model development
Quantitative structure–activity relationship (QSAR) modeling is a widely used computational
technique applied in various fields including rational drug design, toxicity and property …
technique applied in various fields including rational drug design, toxicity and property …
Importance of applicability domain of QSAR models
K Roy, S Kar - … Sciences: Breakthroughs in Research and Practice, 2017 - igi-global.com
Abstract Quantitative Structure-Activity Relationship (QSAR) models have manifold
applications in drug discovery, environmental fate modeling, risk assessment, and property …
applications in drug discovery, environmental fate modeling, risk assessment, and property …
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 …
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 …
Be aware of error measures. Further studies on validation of predictive QSAR models
Validation is the most crucial concept for development and application of quantitative
structure–activity relationship (QSAR) models. The validation process confirms the reliability …
structure–activity relationship (QSAR) models. The validation process confirms the reliability …
On a simple approach for determining applicability domain of QSAR models
Quantitative structure–activity/property/toxicity relationship (QSAR/QSPR/QSTR) modeling
has been used in medicinal chemistry, material sciences, environmental fate modeling, risk …
has been used in medicinal chemistry, material sciences, environmental fate modeling, risk …
Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models?
Quantitative structure‐activity/property/toxicity relationship (QSAR/QSPR/QSTR) models are
effectively employed to fill data gaps by predicting a given response from known structural …
effectively employed to fill data gaps by predicting a given response from known structural …
Does rational selection of training and test sets improve the outcome of QSAR modeling?
Prior to using a quantitative structure activity relationship (QSAR) model for external
predictions, its predictive power should be established and validated. In the absence of a …
predictions, its predictive power should be established and validated. In the absence of a …
The rm2 metrics and regression through origin approach: Reliable and useful validation tools for predictive QSAR models (Commentary on 'Is regression through …
K Roy, S Kar - European Journal of Pharmaceutical Sciences, 2014 - Elsevier
Quantitative structure–activity relationship (QSAR) is an in silico technique which can be
used in drug discovery, environmental fate modeling, property and toxicity prediction of …
used in drug discovery, environmental fate modeling, property and toxicity prediction of …
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 …