Proceedings of the National Academy of Sciences of the United States of America
Oct 6, 2025
AI models have shown great potential in structure-based drug design, generating ligands with high binding affinities. However, existing models have often overlooked a crucial physical prior: Atoms must maintain a minimum pairwise distance to avoid at...
Journal of chemical information and modeling
Sep 25, 2025
The main protease (Mpro) is a critical target in the design of antiviral drugs against coronaviruses, while accurately predicting the binding affinity between small molecules and this target remains a key challenge. In the recent Polaris challenge of...
BACKGROUND: Acute viral respiratory infections (AVRIs) rank among the most common causes of hospitalisation worldwide, imposing significant healthcare burdens and driving the development of pharmacological treatments. However, inconsistent outcome re...
Journal of chemical information and modeling
Sep 3, 2025
The accurate prediction of antiviral peptides (AVPs) plays a crucial role in accelerating the development of peptide-based therapeutics. Despite extensive production of antiviral medications, viral diseases remain a major human health concern. AVPs h...
Longitudinal serological proteomic dynamics during antiviral therapy (AVT) in chronic hepatitis B (CHB) patients with liver fibrosis remain poorly characterized. Here, using four-dimensional data-independent acquisition mass spectrometry (4D-DIA-MS),...
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...
Journal of chemical information and modeling
Aug 6, 2025
The coronavirus main protease, essential for viral replication, is a well-validated antiviral target. Here, we present Deep-CovBoost, a computational pipeline integrating deep learning with free energy perturbation (FEP) simulations to guide the stru...
Nucleoside drugs, mimics of natural nucleosides, have become cornerstone treatments in clinical approaches to combat cancer and viral infections. The analysis of nucleoside drugs is commonly performed using liquid chromatography-tandem mass spectrome...
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...
Antiviral peptides (AVPs) hold great potential for combating viral infections, yet their discovery and development remain challenging. In this study, we present a hybrid model combining Wasserstein Generative Adversarial Networks with Gradient Penalt...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.