The 4-1BB receptor, a key member of the tumor necrosis factor receptor (TNFR) family, represents a highly promising target for cancer immunotherapy. In this study, we developed a novel in silico pipeline to design VHH domain antibodies targeting 4-1B...
Journal of computer-aided molecular design
Jul 13, 2025
Identifying orthosteric binding sites and predicting small molecule affinities remains a key challenge in virtual screening. While blind docking explores the entire protein surface, its precision is hindered by the vast search space. Cavity detection...
Iron is an essential nutrient for most bacteria and is often growth-limiting during infection, due to the host sequestering free iron as part of the innate immune response. To obtain the iron required for growth, many bacterial pathogens encode trans...
Journal of computer-aided molecular design
Jul 8, 2025
Mutations in isocitrate dehydrogenase 1 (IDH1) have been widely observed in various tumors, such as gliomas and acute myeloid leukemia, and therefore has become one of the current research focal points. Therefore, it is crucial to find inhibitors tha...
High-throughput screening for inhibitors of protein-protein interactions (PPIs) provides vital information for therapeutic intervention in diseases driven by aberrant PPIs. Traditionally, the discovery of PPI inhibitors involves sequential steps: in ...
Journal of chemical information and modeling
Jul 2, 2025
Increasing structural and biophysical evidence suggests that many drug molecules bind to the protein-membrane interface region in membrane protein structures. An important starting point for drug discovery is the determination of a ligand's binding s...
Journal of chemical information and modeling
Jul 2, 2025
Protein-protein interactions are crucial for numerous biological activities such as signaling, enzyme catalysis, gene expression regulation, cell adhesion, immune response, and drug action. Structural characterization of these interactions can elucid...
Journal of chemical information and modeling
Jul 2, 2025
Accurate prediction of compound-protein interactions (CPI) remains a cornerstone challenge in computational drug discovery. While existing sequence-based approaches leverage molecular fingerprints or graph representations, they critically overlook th...
Understanding SARS-CoV-2 human protein-protein interactions (PPIs) and the host response to infection is essential for developing effective COVID-19 antivirals. However, how the ancestral virus and its variants remodel virus-host protein assemblies i...
Proteases recognize substrates by decoding sequence information-an essential cellular process elusive when recognition motifs are absent. Here, we unravel this problem for γ-secretase, an intramembrane-cleaving protease associated with Alzheimer's di...
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