Overcoming the growing challenge of antimicrobial resistance (AMR), which affects millions of people worldwide, has driven attention for the exploration of marine-derived antimicrobial peptides (AMPs) for innovative solutions. Cnidarians, such as cor...
International journal of molecular sciences
Jan 24, 2025
Alzheimer's disease (AD) is a major neurodegenerative dementia, with its complex pathophysiology challenging current treatments. Recent advancements have shifted the focus from the traditionally dominant amyloid hypothesis toward a multifactorial und...
Journal of chemical information and modeling
Jan 20, 2025
Predicting drug-target binding affinity (DTA) is a crucial task in drug discovery research. Recent studies have demonstrated that pocket features and interactions between targets and drugs significantly improve the understanding of DTA. However, chal...
Drug development is a complex and time-consuming endeavor that traditionally relies on the experience of drug developers and trial-and-error experimentation. The advent of artificial intelligence (AI) technologies, particularly emerging large languag...
Biochimica et biophysica acta. Molecular basis of disease
Jan 19, 2025
The convergence of artificial intelligence (AI) and genomics is redefining cancer drug discovery by facilitating the development of personalized and effective therapies. This review examines the transformative role of AI technologies, including deep ...
International journal of pharmaceutics
Jan 16, 2025
In the field of pharmaceutical research, Lipinski's Rule of Five (RO5) was once widely regarded as the prevailing standard for the development of novel drugs. Despite the fact that an increasing number of recently approved drugs no longer adhere to t...
Journal of chemical information and modeling
Jan 16, 2025
The global impact of SARS-CoV-2 highlights the need for treatments beyond vaccination, given the limited availability of effective medications. While Pfizer introduced , an FDA-approved antiviral targeting the SARS-CoV-2 main protease (Mpro), this st...
Journal of chemical information and modeling
Jan 16, 2025
Designing chemically novel and synthesizable ligands from the largest possible chemical space is a major issue in modern drug discovery to identify early hits that are easily amenable to medicinal chemistry optimization. Starting from the sole three-...
Journal of chemical information and modeling
Jan 15, 2025
Accurate prediction of drug-target interactions (DTIs) is pivotal for accelerating the processes of drug discovery and drug repurposing. MVCL-DTI, a novel model leveraging heterogeneous graphs for predicting DTIs, tackles the challenge of synthesizin...
In recent years, combined drug screening has played a very important role in modern drug discovery. Generally, synergistic drug combinations are crucial in treatment for many diseases. However, the toxic side effects of drug combinations are probably...
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