Chemical libraries articles from across Nature Portfolio

Modern drug discovery relies upon intelligent exploration of ‘in stock’ and ‘on demand’ virtual libraries of compounds. A comparative analysis highlights the explosive expansion of accessible chemical space and also reveals challenges and opportunities arising for computational drug discovery.

Microscopy-based drug screens with fluorescent markers can shed light on how drugs affect biological processes. Without adding markers and imaging channels, which is cumbersome and costly, a new generative deep-learning method extracts new fluorescence channels from images, potentially improving the drug-discovery pipeline.

Aryl aminooxetanes are used as amide bioisosteres in drug discovery but there are limited strategies for synthesizing them. Now, an approach has been developed that simplifies the synthesis of these privileged motifs, enabling a broad range of amines to be used.

Plant biologists have recognized the potential in using small molecules identified from chemical libraries to provide insights into biological questions relevant to plants. However, the classical genetics mindset still predominant among plant scientists should evolve to embrace cross-disciplinary chemical genetics projects that will benefit future plant research.

Methods for generating molecular diversity provide a route to screen a wider section of chemical space, to discover compounds with useful biological properties. Now, a complexity-to-diversity strategy has enabled the discovery of a multi-cyclic structure from a complex natural product that induces ferroptotic cell death in cancer cells.

Powerful combinatorial peptide library methods allow the discovery of peptide leads from diverse libraries. A new platform based on tandem mass spectrometry peptide sequencing coupled with high-performance size-exclusion chromatography enables identification of high-affinity peptidic ligands from focused libraries.