This paper introduces principal component analysis (PCA), partial least squares projections
to latent structures (PLS), and statistical molecular design (SMD) as useful tools in deriving …

The paper provides an overview of how quantitative structure‐activity relationship (QSAR)
studies may represent a tool for predictions of toxic/ecotoxic effects of chemicals and …

The quantitative structure-activity relationship (QSAR) science agenda is being determined
by its skeptics. Toxic substances control legislation over the past 30 years was born of a …

Quantitative structure—activity relationships (QSARs) attempt to correlate chemical structure
with activity using statistical approaches. The QSAR models are useful for various purposes …

The use of the internet has evolved in quantitative structure–activity relationship (QSAR)
over the past decade with the development of web based activities like the availability of …

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 …

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 …

The collection of chemical structure information and associated experimental data for
quantitative structure–activity/property relationship (QSAR/QSPR) modeling is facilitated by …

In this chapter we will present alvaDesc, a software to calculate and analyze molecular
descriptors and fingerprints. Molecular descriptors and fingerprints play an essential role in …

Quantitative structure-activity relationship (QSAR) is a statistical modelling approach that
can be used in drug discovery, environmental fate modeling, property and activity prediction …