Journal of chemical information and modeling
Dec 18, 2025
Natural products, synthesized via enzymes encoded by biosynthetic gene clusters (BGCs), represent a major source of therapeutic agents. Accurate BGC annotation is essential to unlocking the vast potential of natural product diversity. However, BGC an...
Microorganisms remain a prolific source of bioactive compounds, yet discovery efforts are often hindered by traditional methods and the repeated isolation of known molecules. In the post-genomics era, advances in genome mining and multi-omics technol...
Natural products (NPs) are a treasure trove of drug discovery, yet their structural complexity and extreme data scarcity critically hinder AI-driven exploration. To address this challenge, we present MSformer, a transformer-based architecture that br...
Allergic skin disease conditions represent a significant global health challenge, with conventional therapies frequently associated with local dermal irritation and systemic adverse effects. Nanotechnology-enabled transdermal drug delivery platforms ...
Journal of computer-aided molecular design
Oct 24, 2025
Ulcerative colitis (UC) is a chronic inflammatory bowel disease with a complex pathogenesis and limited treatment options. Recently, necroptosis has been found to play a significant role in UC. This study aimed to investigate necroptosis-related mech...
LC-MS has become an essential tool for the analysis of complex samples. However, conventional MS data processing often involves cumbersome workflows and is prone to loss of information, particularly in the context of chemically diverse natural produc...
Journal of the American Society for Mass Spectrometry
Sep 26, 2025
The discovery of novel bioactive compounds remains a cornerstone of natural product (NP) chemistry. However, traditional NP discovery workflows are time- and resource-intensive, hindering sustainability and efficiency of multicondition screening proj...
Biologics, including emerging engineered formats, can often exhibit poor developability profiles, complicating their translation into successful therapeutics. While formulation design can substantially mitigate some developability issues, it represen...
Microtubules (MTs) play a crucial role in mitosis and are composed of α-/β-tubulin heterodimeric subunits. In eukaryotes, eight α-tubulin and ten β-tubulin isotypes have been reported, each displaying tissue-specific expression patterns. Among them, ...
BACKGROUND: Bioactive natural products represent a vital resource for combating human diseases. However, their discovery often encounters multiple challenges. Bioactivity-guided isolation can yield bioactive compounds but are labor-intensive and have...
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