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 …
How important is to detect systematic error in predictions and understand statistical applicability domain of QSAR models?
One of the important applications of quantitative structure-activity relationship (QSAR)
models is to fill data gaps by predicting a given response property or activity from known …
models is to fill data gaps by predicting a given response property or activity from known …
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications
L Wang, J Ding, L Pan, D Cao, H Jiang… - … and Intelligent Laboratory …, 2021 - Elsevier
With the accumulation of chemical and biological experimental data and the continuous
development of mathematical statistical algorithms, quantitative structure–activity …
development of mathematical statistical algorithms, quantitative structure–activity …
QSAR− how good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets
The quality of QSAR (Quantitative Structure− Activity Relationships) predictions depends on
a large number of factors including the descriptor set, the statistical method, and the data …
a large number of factors including the descriptor set, the statistical method, and the data …
Promises and pitfalls of Quantitative Structure− Activity Relationship approaches for predicting metabolism and toxicity
E Zvinavashe, AJ Murk… - Chemical research in …, 2008 - ACS Publications
The description of quantitative structure− activity relationship (QSAR) models has been a
topic for scientific research for more than 40 years and a topic within the regulatory …
topic for scientific research for more than 40 years and a topic within the regulatory …
Assessing the reliability of a QSAR model's predictions
L He, PC Jurs - Journal of Molecular Graphics and Modelling, 2005 - Elsevier
Quantitative structure activity relationships (QSAR) are one of the well-developed areas in
computational chemistry. In this field, many successful predictive models have been …
computational chemistry. In this field, many successful predictive models have been …
[HTML][HTML] Benchmarks for interpretation of QSAR models
M Matveieva, P Polishchuk - Journal of cheminformatics, 2021 - Springer
Abstract Interpretation of QSAR models is useful to understand the complex nature of
biological or physicochemical processes, guide structural optimization or perform …
biological or physicochemical processes, guide structural optimization or perform …
AutoQSAR: an automated machine learning tool for best-practice quantitative structure–activity relationship modeling
Aim: We introduce AutoQSAR, an automated machine-learning application to build, validate
and deploy quantitative structure–activity relationship (QSAR) models. Methodology/results …
and deploy quantitative structure–activity relationship (QSAR) models. Methodology/results …
On some novel similarity-based functions used in the ML-based q-RASAR approach for efficient quantitative predictions of selected toxicity end points
A Banerjee, K Roy - Chemical Research in Toxicology, 2023 - ACS Publications
The novel quantitative read-across structure–activity relationship (q-RASAR) approach uses
read-across-derived similarity functions in the quantitative structure–activity relationship …
read-across-derived similarity functions in the quantitative structure–activity relationship …
[HTML][HTML] OPERA models for predicting physicochemical properties and environmental fate endpoints
The collection of chemical structure information and associated experimental data for
quantitative structure–activity/property relationship (QSAR/QSPR) modeling is facilitated by …
quantitative structure–activity/property relationship (QSAR/QSPR) modeling is facilitated by …