Journal of chemical information and modeling
Dec 21, 2025
Receptor tyrosine kinases (RTKs) are key regulators of cellular functions, such as differentiation, migration and proliferation. Dysregulated RTK activity contributes to various diseases, including neurological disorders and cancer, for which small m...
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 ...
Developing selective kinase inhibitors is challenging due to the conserved kinase structures and costly kinome profiling experiments, highlighting the need for accurate prediction of kinase-inhibitor affinity and specificity. Here we present MMCLKin,...
Cell migration plays a central role in tumor progression and metastasis, making it a critical parameter in both cancer biology and therapeutic evaluation. A range of in vitro migration assays are commonly used to assess treatment-induced effects on m...
Journal of computer-aided molecular design
Nov 12, 2025
Deep generative models may detect novel compounds with favourable features, exhibiting chemical design potential. Traditional single-stage variational autoencoders (VAEs) lack validity, uniqueness, and biologically meaningful distribution alignment. ...
Journal of computer-aided molecular design
Nov 8, 2025
The overexpression or activation of C-terminal Src kinase (CSK) has been recognized as a pivotal factor in the progression of hepatocellular carcinoma (HCC), positioning CSK as a promising therapeutic target. Despite this potential, no CSK-specific i...
European journal of medicinal chemistry
Nov 6, 2025
Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer with limited treatment options. Wee1 kinase, a critical regulator of the G2/M checkpoint and DNA replication, is a promising therapeutic target. However, dose dependent as...
Epidermal Growth Factor Receptor (EGFR) plays a critical role in the development of several cancers. Thus, modulation/inhibition of EGFR activity is an appealing target of developing novel cancer therapeutics. With the advent of modern machine learni...
PURPOSE: This study evaluated the dynamic changes in the tumor microenvironment (TME) in patients with non-small cell lung cancer (NSCLC) and acquired resistance to epidermal growth factor receptor (EGFR)-tyrosine kinase inhibitors (TKIs) using an ar...
This study aims to identify potential DYRK1A inhibitors from a curated database and utilize a QSAR model to predict the bioactivity of drug compounds in inhibiting the enzyme involved in tau protein oligomerization, a key process in AD pathology. 192...
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