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Dual modality feature fused neural network integrating binding site information for drug target affinity prediction.
NPJ Digit Med
January 2025
State Key Laboratory of Chemical Oncogenomics, Key Laboratory of Chemical Genomics, School of Chemical Biology and Biotechnology, Peking University Shenzhen Graduate School, Shenzhen, 518055, China.
Accurately predicting binding affinities between drugs and targets is crucial for drug discovery but remains challenging due to the complexity of modeling interactions between small drug and large targets. This study proposes DMFF-DTA, a dual-modality neural network model integrates sequence and graph structure information from drugs and proteins for drug-target affinity prediction. The model introduces a binding site-focused graph construction approach to extract binding information, enabling more balanced and efficient modeling of drug-target interactions.
View Article and Find Full Text PDFAn approach to predict and inhibit Amyloid Beta dimerization pattern in Alzheimer's disease.
Toxicol Rep
June 2025
Division of Molecular Medicine, Bose Institute, P-1/12, CIT Scheme VII M, Kolkata, West Bengal 700054, India.
Alzheimer's Disease (AD) is one of the leading neurodegenerative diseases that affect the human population. Several hypotheses are in the pipeline to establish the commencement of this disease; however, the amyloid hypothesis is one of the most widely accepted ones. Amyloid plaques are rich in Amyloid Beta (Aβ) proteins, which are found in the brains of Alzheimer's patients.
View Article and Find Full Text PDFAnesthetics are crucial in surgical procedures and therapeutic interventions, but they come with side effects and varying levels of effectiveness, calling for novel anesthetic agents that offer more precise and controllable effects. Targeting Gamma-aminobutyric acid (GABA) receptors, the primary inhibitory receptors in the central nervous system, could enhance their inhibitory action, potentially reducing side effects while improving the potency of anesthetics. In this study, we introduce a proteomic learning of GABA receptor-mediated anesthesia based on 24 GABA receptor subtypes by considering over 4000 proteins in protein-protein interaction (PPI) networks and over 1.
View Article and Find Full Text PDFBackground: The development and approval of novel drugs are typically time-intensive and expensive. Leveraging a computational drug repurposing framework that integrates disease-relevant genetically regulated gene expression (GReX) and large longitudinal electronic medical record (EMR) databases can expedite the repositioning of existing medications. However, validating computational predictions of the drug repurposing framework remains a challenge.
View Article and Find Full Text PDFComputational network analysis of two popular skin cancers provides insights into the molecular mechanisms and reveals common therapeutic targets.
Heliyon
January 2025
Department of Biotechnology and Genetic Engineering, Mawlana Bhashani Science and Technology University, Santosh, Tangail-1902, Bangladesh.
Basal Cell Carcinoma (BCC) and Actinic Keratosis (AK) are prevalent skin conditions with significant health complications. The molecular mechanisms underlying these conditions and their potential shared pathways remain ambiguous despite their prevalence. Therefore, this study aims to elucidate the common molecular pathways and potential therapeutic targets for BCC and AK through comprehensive computational network analysis.
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