A new approach to radial basis function approximation and its application to QSAR
AV Zakharov, ML Peach, M Sitzmann… - Journal of Chemical …, 2014 - ACS Publications
We describe a novel approach to RBF approximation, which combines two new elements:(1)
linear radial basis functions and (2) weighting the model by each descriptor's contribution …
linear radial basis functions and (2) weighting the model by each descriptor's contribution …
[HTML][HTML] QSAR DataBank-an approach for the digital organization and archiving of QSAR model information
Background Research efforts in the field of descriptive and predictive Quantitative Structure-
Activity Relationships or Quantitative Structure–Property Relationships produce around one …
Activity Relationships or Quantitative Structure–Property Relationships produce around one …
[HTML][HTML] Methodology of aiQSAR: a group-specific approach to QSAR modelling
K Vukovic, D Gadaleta, E Benfenati - Journal of Cheminformatics, 2019 - Springer
Background Several QSAR methodology developments have shown promise in recent
years. These include the consensus approach to generate the final prediction of a model …
years. These include the consensus approach to generate the final prediction of a model …
Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models
Validation is an essential step of QSAR modeling, and it can be performed by both internal
validation techniques (eg, cross-validation, bootstrap) or by an external set of test objects …
validation techniques (eg, cross-validation, bootstrap) or by an external set of test objects …
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 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 …
Real external predictivity of QSAR models. Part 2. New intercomparable thresholds for different validation criteria and the need for scatter plot inspection
N Chirico, P Gramatica - Journal of chemical information and …, 2012 - ACS Publications
The evaluation of regression QSAR model performance, in fitting, robustness, and external
prediction, is of pivotal importance. Over the past decade, different external validation …
prediction, is of pivotal importance. Over the past decade, different external validation …
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 …
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 …
Determining the validity of a QSAR model− a classification approach
R Guha, PC Jurs - Journal of chemical information and modeling, 2005 - ACS Publications
The determination of the validity of a QSAR model when applied to new compounds is an
important concern in the field of QSAR and QSPR modeling. Various scoring techniques can …
important concern in the field of QSAR and QSPR modeling. Various scoring techniques can …