The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …

The generation of conformations for small molecules is a problem of continuing interest in
cheminformatics and computational drug discovery. This review will present an overview of …

Molecular conformer generation is a fundamental task in computational chemistry. Several
machine learning approaches have been developed, but none have outperformed state-of …

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

The collection of chemical structure information and associated experimental data for
quantitative structure–activity/property relationship (QSAR/QSPR) modeling is facilitated by …

Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key
role in areas of cheminformatics and drug discovery. Existing generative models have …

For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …

Great computational effort is invested in generating equilibrium states for molecular systems
using, for example, Markov chain Monte Carlo. We present a probabilistic model that …

Background Many computational chemistry analyses require the generation of conformers,
either on-the-fly, or in advance. We present Confab, an open source command-line …

Frog is a web tool dedicated to small compound 3D generation. Here we present the new
version, Frog2, which allows the generation of conformation ensembles of small molecules …