Journal of chemical information and modeling
Dec 17, 2024
Accurate identification of adenosine triphosphate (ATP) binding sites is crucial for understanding cellular functions and advancing drug discovery, particularly in targeting kinases for cancer treatment. Existing methods face significant challenges d...
Environmental chemicals can enter the human body through various exposure pathways, potentially leading to neurotoxic effects that pose significant health risks. Many such chemicals have been identified as neurotoxic, but the molecular mechanisms und...
Leishmaniasis, a neglected tropical disease caused by various Leishmania species, poses a significant global health challenge, especially in resource-limited regions. Visceral Leishmaniasis (VL) stands out among its severe manifestations, and current...
Journal of chemical information and modeling
Dec 10, 2024
Kinase inhibitors are an important class of anticancer drugs, with 80 inhibitors clinically approved and >100 in active clinical testing. Most bind competitively in the ATP-binding site, leading to challenges with selectivity for a specific kinase, r...
BACKGROUND: This study aimed to develop and apply a novel computational pipeline combining SELFormer, a transformer architecture-based chemical language model, with advanced deep learning techniques to predict natural compounds (NCs) with potential i...
Triple-negative breast cancer (TNBC) lacks estrogen, progesterone, and HER2 expression, accounting for 15-20% of breast cancer cases. It is challenging due to low therapeutic response, heterogeneity, and aggressiveness. The PI3Ka isoform is a promisi...
The growing prevalence of environmental pollutants has raised concerns about their potential role in thyroid dysfunction and related disorders. Previous research suggests that various chemicals, including plasticizers like acetyl tributyl citrate (AT...
Rheumatoid arthritis (RA) affects an estimated 0.1% to 2.0% of the world's population, leading to a substantial impact on global health. The adverse effects and toxicity associated with conventional RA treatment pathways underscore the critical need ...
Apoptosis : an international journal on programmed cell death
Dec 4, 2024
Intervertebral disc degeneration (IVDD) is intricately associated with various forms of programmed cell death (PCD). Identifying key PCD types and associated genes is essential for understanding the molecular mechanisms underlying IVDD and discoverin...
Post-transplant allograft fibrosis remains a challenge in prolonging allograft survival. Regulated cell death has been widely implicated in various kidney diseases, including renal fibrosis. However, the role of different regulated cell death (RCD) ...
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