Highlights•The terms used in foodomic data analysis are discussed and defined.•Data
analysis step is described when the untargeted approach is employed.•The main data …

The wide and not yet fully uncovered potential of plant secondary metabolites make plants a
rich source of drug leads. Metabolomics enables the study of the metabolic perturbations …

Background Interaction fingerprints (IFP) have been repeatedly shown to be valuable tools
in virtual screening to identify novel hit compounds that can subsequently be optimized to …

Quantification of the similarity of objects is a key concept in many areas of computational
science. This includes cheminformatics, where molecular similarity is usually quantified …

The quantification of chemical diversity has many applications in drug discovery, organic
chemistry, food, and natural product chemistry, to name a few. As the size of the chemical …

Extended (or n-ary) similarity indices have been recently proposed to extend the
comparative analysis of binary strings. Going beyond the traditional notion of pairwise …

QSAR/QSPR (quantitative structure‐activity/property relationship) modeling has been a
prevalent approach in various, overlapping sub‐fields of computational, medicinal and …

Similarity measures are widely used in various areas from taxonomy to cheminformatics. To
this end, a large number of similarity and distance measures (or, collectively, comparative …

Quantification of similarities between protein sequences or DNA/RNA strands is a (sub-) task
that is ubiquitously present in bioinformatics workflows, and is usually accomplished by …

The aim of this study was to compare different Hungarian Kadarka, Kékfrankos, and
Cabernet franc wines produced and aged by the same methods and to compare two types of …