Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad
applications to challenging tasks in chemistry and materials science. Examples include the …

Natural products (NPs) have been the centre of attention of the scientific community in the
last decencies and the interest around them continues to grow incessantly. As a …

Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but,
typically, only a small fraction of spectra can be matched. Previous in silico methods search …

The BIOPEP-UWM™ database of bioactive peptides (formerly BIOPEP) has recently
become a popular tool in the research on bioactive peptides, especially on these derived …

Metabolomics using nontargeted tandem mass spectrometry can detect thousands of
molecules in a biological sample. However, structural molecule annotation is limited to …

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a key chemical information
resource for the biomedical research community. Substantial improvements were made in …

Abstract Background The ChEMBL database is one of a number of public databases that
contain bioactivity data on small molecule compounds curated from diverse sources …

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a popular chemical information
resource that serves a wide range of use cases. In the past two years, a number of changes …

Current methods for structure elucidation of small molecules rely on finding similarity with
spectra of known compounds, but do not predict structures de novo for unknown compound …

Per-and polyfluoroalkyl substances (PFAS) are of high concern, with calls to regulate them
as a class. In 2021, the Organisation for Economic Co-operation and Development (OECD) …