Designing new medicines more cheaply and quickly is tightly linked to the quest of exploring
chemical space more widely and efficiently. Chemical space is monumentally large, but …

The size of actionable chemical spaces is surging, owing to a variety of novel techniques,
both computational and experimental. As a consequence, novel molecular matter is now at …

Published reports of chemical compounds often contain multiple machine-readable
descriptions which may supplement each other in order to yield coherent and complete …

Understanding protein sequence and structure is essential for understanding protein–
protein interactions (PPIs), which are essential for many biological processes and diseases …

In drug discovery, the successful optimization of an initial hit compound into a lead molecule
requires multiple cycles of chemical modification. Consequently, there is a need to efficiently …

Since the beginning of modern science, researchers have used a specific format to
communicate their findings in a standardized language. Such formats help to ensure that …

Cheminformaticians live in exciting times as all scientist do who are working at the
interface of natural and computer sciences. Digital data collections increase in size and …

We present an efficient algorithm for substructure search in combinatorial libraries defined
by synthons, ie, substructures with connection points. Our method improves on existing …

The growing size of make-on-demand chemical libraries is posing new challenges to
cheminformatics. These ultra-large chemical libraries became too large for exhaustive …

Since the beginning of modern science, researchers have used a specific format to
communicate their findings in a standardized language. Such formats help to ensure that …