Journal of agricultural and food chemistry
Sep 26, 2025
Traditional chemical pesticides have raised significant environmental and health concerns, driving the pursuit of safer alternatives. Aphids, notorious for causing extensive agricultural damage and transmitting plant diseases, represent prime targets...
Journal of computer-aided molecular design
Sep 26, 2025
Kinase profiling is an essential step in both hit identification and selectivity evaluation. Since in vitro testing of large chemical libraries is costly and time-consuming, a computational approach can be applied to narrow down the reasonable chemic...
CONTEXT: Sphingosine kinase 1 (SphK1) is a sphingosine kinase that can catalyze the phosphorylation of sphingosine to generate sphingosine-1-phosphate. The J-type channel of SPHK1 plays an important role in processes such as cell signaling. Therefore...
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, ...
Proceedings of the National Academy of Sciences of the United States of America
Sep 22, 2025
remains a leading cause of hospital-acquired infections, with its primary virulence factor, toxin B (TcdB), responsible for severe colitis and recurrent disease. The closely related toxin, TcsL, from , causes a rarer but often fatal toxic shock synd...
Journal of chemical information and modeling
Sep 17, 2025
Free energy perturbation (FEP) methods are among the most accurate tools in structure-based drug design for predicting protein-ligand binding affinities. However, their adoption remains limited due to high computational demands and complex setup proc...
European journal of medicinal chemistry
Sep 8, 2025
Accurate prediction of drug-target binding affinity is crucial for efficient drug discovery and design, enabling researchers to better understand molecular interactions and accelerate the identification of promising drug candidates. Despite recent ad...
Journal of chemical information and modeling
Sep 2, 2025
Generative modeling with artificial intelligence (GenAI) offers an emerging approach to discover novel, efficacious, and safe drugs by enabling the systematic exploration of chemical space and to design molecules that are synthesizable while also hav...
PGE2 plays important roles in immune cell function and in potentiating tissue regeneration. 15-PGDH is the key enzyme involved in inactivation of PGE2 and its inhibition therefore provides valuable therapeutic opportunity. We have solved the first co...
Journal of chemical information and modeling
Aug 18, 2025
Achieving structural novelty in drug discovery remains a critical challenge. Artificial intelligence (AI) has demonstrated remarkable potential in deciphering the complex relationships between molecular structures and activities from vast amounts of ...
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