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 …

There are numerous small molecular compounds around us to affect our health, such as
drugs, pesticides, food additives, industrial chemicals, and environmental pollutants. Over …

Besides their established antioxidant activity, many phenolic compounds may exhibit
significant antibacterial activity. Here, the effect of a large dataset of 35 polyphenols on the …

At the end of her academic career, the author summarizes the main aspects of QSAR
modeling, giving comments and suggestions according to her 23 years' experience in QSAR …

Quantitative structure-activity relationship (QSAR) methods are important for prediction of
biological effect of chemical compounds based on mathematical and statistical relations …

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk
Assessment describes the historical evolution of quantitative structure-activity relationship …

In the last years, external validation of QSAR models was the subject of intensive debate in
the scientific literature. Different groups have proposed different metrics to find “the best” …

The low volumetric density of hydrogen is a major limitation to its use as a transportation
fuel. Filling a fuel tank with nanoporous materials, such as metal–organic frameworks …

QSARINS (QSAR‐INSUBRIA) is a new software for the development and validation of
multiple linear regression Quantitative Structure‐Activity Relationship (QSAR) models by …

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 …