This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …

In silico toxicology is an emerging field. It gains increasing importance as research is aiming
to decrease the use of animal experiments as suggested in the 3R principles by Russell and …

In this chapter, we introduce Formal Concept Analysis (FCA) and some of its extensions.
FCA is a formalism based on lattice theory aimed at data analysis and knowledge …

Prediction of drug candidates for mutagenicity is a regulatory requirement since mutagenic
compounds could pose a toxic risk to humans. The aim of this investigation was to develop a …

To facilitate the practical implementation of the guidance on the residue definition for dietary
risk assessment, EFSA has organized an evaluation of applicability of existing in silico …

Pharmacologically active molecules can provide remedies for a range of different illnesses
and infections. Therefore, the search for such bioactive molecules has been an enduring …

Historically, structure–activity relationship (SAR) analysis has focused on small sets of
molecules, but in recent years, there has been increasing efforts to analyze the growing …

Emerging pattern mining is a data mining task that belongs to the supervized descriptive rule
discovery framework. Its objective is to find rules that describe emerging behavior or …

Background Assessing compound toxicity at early stages of the drug discovery process is a
crucial task to dismiss drug candidates likely to fail in clinical trials. Screening drug …

Nowadays, most data is generated by devices that produce data continuously. These kinds
of data can be categorized as data streams and valuable insights can be extracted from …