Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …

Natural products (NPs) are primarily recognized as privileged structures to interact with
protein drug targets. Their unique characteristics and structural diversity continue to marvel …

Mass spectrometry is a predominant experimental technique in metabolomics and related
fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 …

In de novo drug design, computational strategies are used to generate novel molecules with
good affinity to the desired biological target. In this work, we show that recurrent neural …

Molecular descriptors are widely employed to present molecular characteristics in
cheminformatics. Various molecular-descriptor-calculation software programs have been …

Background Mass spectrometry (MS) coupled with online separation methods is commonly
applied for differential and quantitative profiling of biological samples in metabolomic as well …

Background The in silico fragmenter MetFrag, launched in 2010, was one of the first
approaches combining compound database searching and fragmentation prediction for …

The Konstanz Information Miner is a modular environment, which enables easy visual
assembly and interactive execution of a data pipeline. It is designed as a teaching, research …

Metabolites provide a direct functional signature of cellular state. Untargeted metabolomics
experiments usually rely on tandem MS to identify the thousands of compounds in a …

Molecular fingerprints have been used for a long time now in drug discovery and virtual
screening. Their ease of use (requiring little to no configuration) and the speed at which …