The present publication surveys several applications of in silico (ie, computational) toxicology
approaches across different industries and institutions. It highlights the need to develop …

In silico toxicology (IST) approaches to rapidly assess chemical hazard, and usage of such
methods is increasing in all applications but especially for regulatory submissions, such as …

Acid–base properties of molecules in nonaqueous solvents are of critical importance for
almost all areas of chemistry. Despite this very high relevance, our knowledge is still mostly …

Conformal prediction has been proposed as a more rigorous way to define prediction confidence
compared to other application domain concepts that have earlier been used for QSAR …

The assessment of skin sensitization has evolved over the past few years to include in vitro
assessments of key events along the adverse outcome pathway and opportunistically …

We argue for supplementing the process of training a prediction algorithm by setting up a
scheme for detecting the moment when the distribution of the data changes and the algorithm …

Drug-induced nephrotoxicity is a major concern in the clinic and hampers the use of available
treatments as well as the development of innovative medicines. It is typically discovered …

Most existing examples of full conformal predictive systems, split conformal predictive systems,
and cross-conformal predictive systems impose severe restrictions on the adaptation of …

Many drugs designed to inhibit kinases have their clinical utility limited by cardiotoxicity-related
label warnings or prescribing restrictions. While this liability is widely recognized, …

Purpose Pharmacovigilance methods have advanced greatly during the last decades, making
post‐market drug assessment an essential drug evaluation component. These methods …