Bioorganic chemistry
Jun 15, 2025
Non-ribosomal peptides (NRPs) are promising lead compounds for novel antibiotics. Bioinformatic mining of silent microbial NRPS gene clusters provide crucial insights for the discovery and de novo design of bioactive peptides. Here, we describe the e...
Journal of medicinal chemistry
Jun 12, 2025
Cyclic peptides have emerged as promising modulators of protein-protein interactions due to their unique pharmacological properties and ability to target extensive flat binding interfaces. However, traditional strategies for developing cyclic peptide...
Journal of medicinal chemistry
Jun 12, 2025
Computational hit finding, particularly virtual screening, has been a mainstay of drug discovery campaigns for decades, providing a cost-efficient complement to wet experiments. Innovation in this space slowed considerably as these approaches converg...
Journal of medicinal chemistry
Jun 12, 2025
Over the past decade, collective intelligence, i.e., the intelligence that emerges from collective efforts, has transformed complex problem-solving and decision-making. In drug discovery, decision-making often relies on medicinal chemistry intuition....
Journal of chemical information and modeling
Jun 9, 2025
Deep learning models have demonstrated their potential in learning effective molecular representations critical for drug property prediction and drug discovery. Despite significant advancements in leveraging multimodal drug molecule semantics, existi...
Journal of chemical information and modeling
Jun 9, 2025
Drug-likeness is essential in drug discovery, indicating the potential of a compound to become a successful therapeutic. However, existing rule-based and machine learning methods are limited by their reliance on hand-crafted features, poor generaliza...
Journal of medical virology
Jun 1, 2025
Adeno-associated virus (AAV) is a non-enveloped DNA virus infecting a wide variety of species, tissues, and cell types, which is recognized as a safe and effective method for delivering therapeutic transgenes. AAV vector is the most popular viral gen...
Drug development research
Jun 1, 2025
Organoids, 3D cellular models derived from stem cells, have revolutionized drug testing by providing human-relevant systems for modeling diseases and testing drug efficacy. Unlike traditional 2D cell cultures or animal models, organoids closely resem...
Computers in biology and medicine
Jun 1, 2025
The pharmaceutical industry faces persistent challenges in developing effective treatments for complex diseases, creating an urgent need for innovative approaches to accelerate drug discovery. A pivotal factor in this process is the accurate predicti...
Computers in biology and medicine
Jun 1, 2025
MOTIVATION: Accurately predicting drug-target interactions (DTIs) is critical for accelerating drug discovery, repositioning, and development. Traditional experimental methods are often expensive and time-consuming, emphasizing the need for efficient...