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[PDF][PDF] Validation of QSAR models-strategies and importance
Quantitative Structure-Activity Relationship (QSAR) is based on the hypothesis that changes
in molecular structure reflect changes in the observed response or biological activity. The …
in molecular structure reflect changes in the observed response or biological activity. The …
How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)
JC Dearden, MTD Cronin… - SAR and QSAR in …, 2009 - Taylor & Francis
Although thousands of quantitative structure–activity and structure–property relationships
(QSARs/QSPRs) have been published, as well as numerous papers on the correct …
(QSARs/QSPRs) have been published, as well as numerous papers on the correct …
[ספר][B] Understanding the basics of QSAR for applications in pharmaceutical sciences and risk assessment
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk
Assessment describes the historical evolution of quantitative structure-activity relationship …
Assessment describes the historical evolution of quantitative structure-activity relationship …
QSARINS: A new software for the development, analysis, and validation of QSAR MLR models
P Gramatica, N Chirico, E Papa, S Cassani, S Kovarich - 2013 - Wiley Online Library
QSARINS (QSAR‐INSUBRIA) is a new software for the development and validation of
multiple linear regression Quantitative Structure‐Activity Relationship (QSAR) models by …
multiple linear regression Quantitative Structure‐Activity Relationship (QSAR) models by …
Real external predictivity of QSAR models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient
The main utility of QSAR models is their ability to predict activities/properties for new
chemicals, and this external prediction ability is evaluated by means of various validation …
chemicals, and this external prediction ability is evaluated by means of various validation …
Real external predictivity of QSAR models. Part 2. New intercomparable thresholds for different validation criteria and the need for scatter plot inspection
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 some aspects of variable selection for partial least squares regression models
This paper tries to explore the optimum variable selection strategy for Partial Least Squares
(PLS) regression using a model dataset of cytoprotection data. The compounds of the …
(PLS) regression using a model dataset of cytoprotection data. The compounds of the …
[HTML][HTML] On two novel parameters for validation of predictive QSAR models
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 …
Qualitative and quantitative analysis of wood samples by Fourier transform infrared spectroscopy and multivariate analysis
Fourier transform infrared (FTIR) spectroscopy, in combination with multivariate analysis,
enable the analysis of wood samples without time-consuming sample preparation. The aim …
enable the analysis of wood samples without time-consuming sample preparation. The aim …
Applications of support vector machines in chemistry
Kernel-based techniques (such as support vector machines, Bayes point machines, kernel
principal component analysis, and Gaussian processes) represent a major development in …
principal component analysis, and Gaussian processes) represent a major development in …