Motivation: The development of chemoinformatics has been hampered by the lack of large,
publicly available, comprehensive repositories of molecules, in particular of small …

This paper gives a brief history of the development of chemoinformatics since the first
studies in the late 1950s and early 1960s of methods for searching databases of chemical …

ChemDB is a chemical database containing nearly 5M commercially available small
molecules, important for use as synthetic building blocks, probes in systems biology and as …

Chemoinformatics is the application of informatics methods to solve chemical problems.
Although this term was introduced only a few years ago, this field has a long history with its …

Library chemistry and high-throughput screening require greater use of chemoinformatics to
increase their effectiveness. Recent advances in chemoinformatics include new molecular …

Chemoinformatics provides computer methods for learning from chemical data and for
modeling tasks a chemist is facing. The field has evolved in the past 50 years and has …

There is no particular point in time that determines when chemoinformatics was founded or
established. It slowly evolved from several, often quite humble beginnings. Scientists in …

Chemoinformatics is a large scientific discipline that deals with the storage, organization,
management, retrieval, analysis, dissemination, visualization, and use of chemical …

Background Cheminformaticians have to routinely process and analyse libraries of small
molecules. Among other things, that includes the standardization of molecules, calculation of …

New technologies are shaping the way drug discovery data is analyzed and shared. Open
data initiatives and web servers are assisting the analysis of the large amounts of data that …