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 15, 2025
Chemical reactions in solution are central to biological function, synthetic chemistry, and materials design. Accurate modeling of these systems is essential for obtaining mechanistic insights but remains computationally demanding. Hybrid machine-lea...
Journal of chemical information and modeling
Dec 13, 2025
Molecular dynamics (MD) simulations are powerful tools for studying biomolecular systems, but they are fundamentally limited by accessible time scales, making the study of rare events such as protein folding or ligand unbinding computationally challe...
Janus kinase 3 (JAK3) is a hematopoietic-specific kinase implicated in cytokine signaling and immune dysregulation and has recently been associated with cancer progression. However, selective and potent JAK3 inhibitors remain underdeveloped. In this ...
The rapid evolution of molecular dynamics (MD) methods, including machine-learned dynamics, has outpaced the development of standardized tools for method validation. Objective comparison between simulation approaches is often hindered by inconsistent...
Non-Hodgkin's lymphoma (NHL) is a prevalent hematological malignancy that includes a variety of B-cell and T-cell proliferations. The S1P (sphingosine-1-phosphate) pathway, involved in cell survival, proliferation, and migration, plays a critical rol...
Journal of chemical information and modeling
Nov 26, 2025
Triggering receptor expressed on myeloid cell 2 (TREM2) is an immunomodulatory receptor that plays a critical role in microglial activation through its association with the adaptor protein DNAX-activation protein 12 (DAP12). Variants in TREM2 have be...
Journal of the American Chemical Society
Nov 26, 2025
The implementation of high-throughput methods for fuelling the design of effective nanocarriers for RNA delivery remains challenging. Traditional experimental screening is resource-intensive, while purely computational approaches face limitations, su...
Journal of chemical theory and computation
Nov 25, 2025
Identifying collective variables (CVs) that are both discriminative and interpretable remains a central challenge for enhanced sampling and mechanistic analysis of biomolecular systems. We present (), a supervised machine learning-based CV discovery...
Journal of computer-aided molecular design
Nov 25, 2025
Antimicrobial Resistance (AMR) is a global concern demanding high-throughput and precise AMR surveillance strategies. This review provides a comprehensive list of Artificial Intelligence (AI) driven frameworks widely employed in the early detection, ...
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