Background: Humans are exposed to thousands of man-made chemicals in the
environment. Some chemicals mimic natural endocrine hormones and, thus, have the …

This is a review article of Generative Topographic Mapping (GTM)–a non-linear
dimensionality reduction technique producing generative 2D maps of high-dimensional …

Catalyst optimization processes typically rely on inductive and qualitative assumptions of
chemists based on screening data. While machine learning models using molecular …

Nowadays, drug discovery is inevitably intertwined with the usage of large compound
collections. Understanding of their chemotype composition and physicochemical property …

Due to its promising capacity in improving drug efficacy, polypharmacology has emerged to
be a new theme in the drug discovery of complex disease. In the process of novel multi …

Intuitive, visual rendering—mapping—of high-dimensional chemical spaces (CS), is an
important topic in chemoinformatics. Such maps were so far dedicated to specific compound …

The modern concepts on specific features of anisotropy of the electron density of valence
shells of bound atoms and chemical bonds providing the successful description of the …

We report new consensus models estimating acute toxicity for algae, Daphnia and fish
endpoints. We assembled a large collection of 3680 public unique compounds annotated …

Ab initio kinetic studies are important to understand and design novel chemical reactions.
While the Artificial Force Induced Reaction (AFIR) method provides a convenient and …

Natural products (NPs), being evolutionary selected over millions of years to bind to
biological macromolecules, remained an important source of inspiration for medicinal …