Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …

Background A frequent problem in computational modeling is the interconversion of
chemical structures between different formats. While standard interchange formats exist (for …

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

Ideally, a team of biologists, medicinal chemists and information specialists will evaluate the
hits from high throughput screening. In practice, it often falls to nonmedicinal chemists to …

Background PubChem is a chemical information repository, consisting of three primary
databases: Substance, Compound, and BioAssay. When individual data contributors submit …

Background Scientists have long been driven by the desire to describe, organize, classify,
and compare objects using taxonomies and/or ontologies. In contrast to biology, geology …

Drug discovery projects in the pharmaceutical industry accumulate thousands of chemical
structures and ten-thousands of data points from a dozen or more biological and …

This perspective describes Auto-QChem, an automatic, high-throughput and end-to-end
DFT calculation workflow that computes chemical descriptors for organic molecules …

Many contemporary applications in computer-aided drug discovery and chemoinformatics
depend on representations of molecules by descriptors that capture their structural …

We present OSIRIS, an entirely in-house developed drug discovery informatics system. Its
components cover all information handling aspects from compound synthesis via biological …