Journal of chemical information and modeling
Dec 16, 2025
In this study, we pursued a structure-based drug discovery campaign targeting the SARS-CoV-2 helicase through three rounds of virtual screening (VS) enhanced with Artificial Intelligence (AI). The third round incorporated a deep neural network (DNN) ...
Journal of chemical information and modeling
Dec 1, 2025
Reliable prediction of compound potency and the ADME profile is crucial in drug discovery. With the recent surge of AI and deep learning frameworks, it remains unclear whether these modern techniques offer statistically significant improvement over t...
The pressing demand for safe and efficient COVID-19 treatments has intensified interest in Natural products, especially those derived from marine organisms. In this study, a bioactive steroidal compound, 5α-cholesta-9(11)-en-3β,20β-diol, was successf...
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...
Immense progress in synthetic micro-/nanorobots with diverse functionalities has been made for biomedical applications during the last decade. However, there is still a huge gap for miniature robots to realize efficient therapy from in vitro to in vi...
Biochemical and biophysical research communications
Jun 28, 2025
SARS-CoV-2 infection is highly contagious, prompting the World Health Organization to classify it as a global public health emergency. The virus has numerous potential hosts, which complicates efforts for effective prevention, diagnosis, and treatmen...
The papain-like protease (PLpro), a cysteine protease found in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), plays a crucial role in viral replication by cleaving the viral polyproteins and interfering with the host's innate immune re...
The global pandemic, due to the emergence of COVID-19, has created a public health crisis. It has a huge morbidity rate that was never comprehended in the recent decades. Despite numerous efforts, potent antiviral drugs are lacking. Repurposing of dr...
Traditional biological experimental methods typically require weeks or even months of experimentation, and the cost of each experiment can reach hundreds or even thousands of dollars, which is quite expensive and time-consuming. To address this, a mo...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.