In contrast to the general research attitude in the basic sciences, environmental sciences are
often goal-driven and should provide the scientific basis for risk assessment procedures …

The applied use of in silico technologies (aka computational toxicology, in silico toxicology,
computer-assisted tox, e-tox, i-drug discovery, predictive ADME, etc.) for predicting …

Mutagenicity is one of the numerous adverse properties of a compound that hampers its
potential to become a marketable drug. Toxic properties can often be related to chemical …

Up to now, publicly available data sets to build and evaluate Ames mutagenicity prediction
tools have been very limited in terms of size and chemical space covered. In this report we …

Background Drug side-effects, or adverse drug reactions, have become a major public
health concern. It is one of the main causes of failure in the process of drug development …

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

The rapid progress of AI impacts diverse scientific disciplines, including toxicology, and has
the potential to transform chemical safety evaluation. Toxicology has evolved from an …

It is essential, in order to minimise expensive drug failures due to toxicity being found in late
development or even in clinical trials, to determine potential toxicity problems as early as …

Both qualitative and quantitative modeling methods relating chemical structure to biological
activity, called structure-activity relationship analyses or SAR, are applied to the prediction …

The history of the use of quantitative structure–activity relationships (QSARs) in toxicology,
both for environmental, and human health effects is described. A particular emphasis is …