Journal of chemical information and modeling
Dec 31, 2025
The accurate and efficient computational identification of interferon-gamma-inducing epitopes (IFNgIE) is a critical bottleneck in the design of next-generation vaccines and immunotherapies. Existing computational models, while adept at learning sequ...
Proceedings of the National Academy of Sciences of the United States of America
Dec 3, 2025
Currently approved vaccines for the prevention of malaria provide only partial protection against disease due to high variability in the quality of induced antibodies. These vaccines present the unstructured central repeat region, as well as the C-te...
BACKGROUND: Accurate prediction of allergens is essential for identifying the sources of allergic reactions and preventing future exposure to harmful triggers; however, the limited performance of current prediction tools hinders their practical appli...
Antibodies recognize antigens via complementary and structurally dependent mechanisms. Therefore, inclusion of antibody inputs is crucial for accurate epitope prediction. Given the limited availability of antibody-antigen complex structures, any epit...
Developing therapeutic antibodies is a challenging endeavor, often requiring large-scale screening to produce initial binders, that still often require optimization for developability. We present a computational pipeline for the discovery and design ...
Journal of computer-aided molecular design
May 26, 2025
Rickettsia is a genus of bacteria that are obligate intracellular parasites and are responsible for the febrile diseases known collectively as Rickettsioses. The emergence of antibiotic resistance is an escalating concern and thus developing a vaccin...
Physical chemistry chemical physics : PCCP
Apr 30, 2025
The high doses of bone morphogenetic proteins (BMPs) cause undesired side effects in skeletal tissue regeneration. An alternative approach is to use the bioactive knuckle epitope domain of BMP-2 (BMP2-KEP) with an open-arm structure as part of the pr...
The design of proteins capable effectively binding to specific protein targets is crucial for developing therapies, diagnostics, and vaccine candidates for viral infections. Here, we introduce a complementarity-determining region (CDR) grafting appro...
Most antibodies for treating COVID-19 rely on binding the receptor-binding domain (RBD) of SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2). However, Omicron and its sub-lineages, as well as other heavily mutated variants, have rendered m...
Journal of chemical information and modeling
Feb 19, 2025
Interleukin-6 (IL-6) is a critical cytokine involved in immune regulation, inflammation, and the pathogenesis of various diseases, including autoimmune disorders, cancer, and the cytokine storm associated with severe COVID-19. Identifying IL-6 induci...
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