Journal of chemical information and modeling
Jul 14, 2025
Machine learning (ML) has emerged as a transformative tool in material science, enabling accelerated discovery and design of novel molecules while reducing experimental costs. Uncertainty quantification (UQ) is crucial for enhancing the reliability o... read more
Journal of chemical information and modeling
Jul 14, 2025
Proteolysis-targeting chimeras (PROTACs) have garnered significant attention in drug design due to their ability to induce the degradation of the target proteins via the ubiquitin-proteasome system. However, the synthesis of PROTACs remains a challen... read more
Journal of chemical information and modeling
Jul 14, 2025
The binding of zinc ions to proteins plays a crucial role in normal physiological functions and life activities of organisms. To enhance the prediction accuracy of zinc-binding protein interaction sites, the paper proposes a novel hybrid deep predict... read more
Growing interest has focused on next-generation flexible adhesive sensors (FAS) integrated with deep learning for intelligent electronics. Existing conductive hydrogels, however, fail to concurrently achieve high stretchability, transparency, robust ... read more
Journal of chemical information and modeling
Jul 14, 2025
TAK1, a multifunctional kinase, possesses intramolecular interactions that are capacitated to recognize and process diverse forms of chemical and mechanical forces, which ultimately translate into a convergent catalytic function. By elucidating a dua... read more
As crucial biomarkers of food spoilage, portable and real-time monitoring of the biogenic amines (BAs) is essential to ensuring food safety. In light of this, a ratiometric fluorescent probe (Tb@HOF-BPTC) is developed, which exhibits distinct fluores... read more
Journal of chemical information and modeling
Jul 14, 2025
Traditional deep-learning-based approaches often struggle with data imbalance and variability across fault conditions and normal scenarios, especially in industrial processes. Besides, inconsistent feature distributions from combining different fault... read more
Journal of chemical information and modeling
Jul 14, 2025
Recently, machine learning (ML) has gained popularity in the early stages of drug discovery. This trend is unsurprising given the increasing volume of relevant experimental data and the continuous improvement of ML algorithms. However, conventional m... read more
Colorectal cancer remains a major global health challenge, emphasizing the need for advanced diagnostic tools that enable early and accurate detection. Photoacoustic (PA) spectroscopy, a hybrid technique combining optical absorption with acoustic res... read more
Journal of chemical information and modeling
Jul 14, 2025
Improved scalability of high-throughput RNA-sequencing technologies has contributed to their proposed use in regulatory contexts for chemical hazard identification. However, the high dimensionality and size of these transcriptomic data sets present a... read more
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