A comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). A dataset of 1,138 compounds with established BACE-1 inhibitory activities was used to build a QSAR model using mol2vec descriptors and support vector regression. The obtained model demonstrated strong predictive performance (training set: = 0.
View Article and Find Full Text PDFSurface-enhanced Raman scattering (SERS) is a powerful, highly efficient analytical technique capable of providing label-free, non-invasive, rapid, and ultrasensitive molecular detection down to the single-molecule level. Despite its advantages, SERS remains largely confined to laboratory settings due to the complexities of substrate fabrication and challenges in analyzing real-world samples. Developing flexible SERS substrates that achieve both high fabrication efficiency and high sensing performance, while being practical for field applications, is critical for advancing SERS toward broader, real-world use.
View Article and Find Full Text PDFPurpose: Standard oral cancer chemotherapy (OCT) or targeted therapy (OTT) has expanded the treatment methods for hepatocellular carcinoma (HCC). However, its principal nonadherence causes a reduction in efficacy. We aimed to evaluate the status of nonadherence and influencing factors among outpatient patients with HCC.
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