Cell communication and signaling : CCS
Jul 8, 2025
Characterized by high malignancy and limited treatment efficacy, triple-negative breast cancer (TNBC) remains a clinically challenging subtype within breast cancer classifications, marked by rapid progression and high mortality. Abnormal activation o...
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...
Triazoles, a captivating class of nitrogen-containing heterocyclic compounds, have emerged as pivotal players in contemporary chemistry, drawing significant attention for their exceptional versatility and wide-ranging applications. They have become e...
Journal of chemical information and modeling
Jul 2, 2025
Exploring drug-target interactions (DTIs) is crucial for drug discovery. Most existing methods for predicting DTIs rely solely on the linear structures of molecules, such as SMILES or the amino acid sequence. However, these linear features fail to re...
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...
In drug discovery, different data modalities (chemical structure, cell biology, quantum mechanics, etc.) are abundant, and their integration can help with understanding aspects of chemistry, biology, and their interactions. Within cell biology, cell ...
BACKGROUND: Learning molecular representations is crucial for accurate drug discovery. Using graphs to represent molecules is a popular solution, and many researchers have used contrastive learning to improve the generalization of molecular graph rep...
The glucocorticoid receptor (GR) is a critical nuclear receptor that regulates a broad spectrum of physiological functions, including stress adaptation, immune response, and metabolism. Given the association between aberrant GR signaling and various ...
European journal of medicinal chemistry
Jun 29, 2025
Antimicrobial resistance (AMR) has emerged as one of the foremost public health threats of the 21st century. The progressive decline in the efficacy of conventional antibiotics, combined with a scarcity of new drug classes approved in recent decades,...
The papain-like protease (PLpro), a cysteine protease found in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), plays a crucial role in viral replication by cleaving the viral polyproteins and interfering with the host's innate immune re...
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