Journal of the American Chemical Society
Aug 19, 2025
Kahalalide F is a cyclic depsipeptide with notable anticancer properties, initially discovered from the green alga sp. and its molluscan predator . Recent studies have pinpointed a bacterial endosymbiont of the green alga, Endobryopsis kahalalidefa...
The 3D structure of molecules contains a wealth of important information, but traditional 3DCNN-based methods fail to adequately address the transformations of rigid motions (rotation, translation, and mapping). Equivariant graph neural networks (EGN...
European journal of medicinal chemistry
Jul 25, 2025
The orthopoxvirus genus, particularly the monkeypox virus (MPXV), continues to pose a significant global public health threat. Therefore, the development of novel anti-orthopoxvirus agents remains an urgent priority. Machine learning has proven to be...
Marine cyanobacteria produce natural products (NPs) with potent and selective bioactivity against a broad range of diseases. However, like many NPs, most exhibit poor drug-like physicochemical properties, and the discovery of structurally novel NPs i...
Gas chromatography coupled with electron impact mass spectrometry (GC‑EI‑MS) is a widely used analytical technique for identifying volatile and semi‑volatile compounds in applications ranging from pharmaceutical research to material science. However,...
Triazoles, a captivating class of nitrogen-containing heterocyclic compounds, have emerged as pivotal players in contemporary chemistry, drawing significant attention for their exceptional versatility and wide-ranging applications. They have become e...
Journal of chemical information and modeling
Jul 2, 2025
Exploring drug-target interactions (DTIs) is crucial for drug discovery. Most existing methods for predicting DTIs rely solely on the linear structures of molecules, such as SMILES or the amino acid sequence. However, these linear features fail to re...
European journal of medicinal chemistry
Jun 29, 2025
Antimicrobial resistance (AMR) has emerged as one of the foremost public health threats of the 21st century. The progressive decline in the efficacy of conventional antibiotics, combined with a scarcity of new drug classes approved in recent decades,...
Tandem mass spectrometry (MS/MS) is a cornerstone for compound identification in complex mixtures, but conventional spectral matching approaches face critical limitations due to limited library coverage and matching algorithms. To address this, we pr...
Journal of the American Chemical Society
May 29, 2025
This manuscript presents machine learning models for Pd-catalyzed C-N couplings constructed using a large, pharmaceutically relevant, structurally diverse dataset (4204 unique products) generated using high-throughput experimentation. The dataset ge...
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