Despite considerable progress in genome-and proteome-based high-throughput screening
methods and in rational drug design, the increase in approved drugs in the past decade did …

Highlights•We investigated PubChem applications by a bibliometric analysis of research
articles.•PubChem resource was accessed globally for various research areas.•PubChem …

Chemical space entails substances endowed with a notion of nearness that comes in two
flavours: similarity and synthetic reachability. What is the maximum size for the chemical …

The concept of chemical space is playing an increasingly important role in many areas of
chemical research, especially medicinal chemistry and chemical biology. It is generally …

Chemical space networks (CSNs) have recently been introduced as an alternative to other
coordinate-free and coordinate-based chemical space representations. In CSNs, nodes …

The quantification of molecular similarity has been present since the beginning of
cheminformatics. Although several similarity indices and molecular representations have …

Abstract Chemical Space Networks (CSNs) are generated for different compound data sets
on the basis of pairwise similarity relationships. Such networks are thought to complement …

The concept of chemical space is of fundamental relevance in chemical informatics and
computer-aided drug discovery. In a series of articles published in the Journal of Computer …

Chemical space networks (CSNs) have been introduced as a coordinate-free representation
of chemical space. In CSNs, nodes represent compounds and edges pairwise similarity …

Chemical space networks (CSNs) have recently been introduced as a conceptual alternative
to coordinate-based representations of chemical space. CSNs were initially designed as …