AI Medical Compendium

The expectations of in silico fragment-based drug design and future challenges.

Expert opinion on drug discovery Feb 3, 2026

INTRODUCTION: Fragment-based drug discovery (FBDD) employs the Grow-Merge-Link (GML) model to identify therapeutic compounds through a combination of experimental and computational techniques. Generative models facilitate compound design, predict int... read more

Comprehensive Insight into Analytical Strategies for the Determination of Zolpidem and Its Metabolites in Different Matrices.

Critical reviews in analytical chemistry Feb 3, 2026

Zolpidem (ZLP), a non-benzodiazepine hypnotic of the imidazopyridine class, is widely prescribed for the short-term management of insomnia owing to its rapid onset of action and minimal residual effects. However, its extensive metabolism, low plasma ... read more

Polarization-Programmable 2D Sb2S2O Photodetectors for High-Precision Object Identification.

The journal of physical chemistry letters Feb 3, 2026

Two-dimensional (2D) antimony-based materials have garnered significant interest due to their intrinsic structural anisotropy, tunable electronic band structures, and superior carrier transport properties, rendering them highly promising for next-gen... read more

Design Glycosyltransferases with High Glycosyl Transfer Efficiency to Efficiently Produce Isoquercetin from Quercetin.

Journal of agricultural and food chemistry Feb 3, 2026

Isoquercetin is a bioactive flavonoid whose biosynthesis from quercetin depends on glycosyltransferases (GTs); however, wild-type GTs exhibit a limited catalytic efficiency. Here, we combined virtual screening, molecular docking, and experimental val... read more

Efficient development of a neural network potential for pure silica zeolites.

Physical chemistry chemical physics : PCCP Feb 3, 2026

The use of machine learning interatomic potentials (MLIPs) has increased the size and timeframe of molecular dynamics simulations by offering accuracy comparable to density functional theory (DFT) at a fraction of the computational cost. However, dev... read more

Automated Detection of Cervical Spinal Cord Compression on MRI Using YOLO11 Deep Learning Architecture: A Two-Center External Validation Study.

Spine Feb 3, 2026

STUDY DESIGN: Retrospective two-center external validation study conducted at two medical centers, collecting cervical spine MRI data from patients suspected of degenerative cervical myelopathy (DCM) between March 2022 and August 2024, forming a cons... read more

Discovery of High-Affinity Glutamine-Derived Peptides from Wheat Gliadin Targeting CaSR: a Computational Approach Integrating Deep Learning and Molecular Dynamics.

Journal of agricultural and food chemistry Feb 3, 2026

Calcium-sensing receptor (CaSR)-targeting agonist peptides play a crucial role in maintaining intestinal homeostasis. In this study, we integrated deep learning, virtual screening, and molecular simulation to develop Peptide_MDI, an intelligent scree... read more

Divergent disruption of brain networks following total and chronic sleep loss: a longitudinal fMRI study.

Sleep Feb 3, 2026

STUDY OBJECTIVES: Sleep loss significantly disrupts cognitive and emotional functioning, yet the neural consequences of different types of sleep deprivation remain unclear. METHODS: In a within-subject resting-state fMRI study, we examined how acute ... read more

Transforming MOF Modeling with Machine-Learned Potentials: Progress and Perspectives.

Journal of chemical information and modeling Feb 3, 2026

Machine-learned potentials (MLPs) have emerged as transformative tools for modeling metal-organic frameworks (MOFs), bridging the accuracy of quantum mechanics with the efficiency required for large-scale molecular simulations. By learning the potent... read more

Dynamic Polaronic Control of Metal Cluster Adaptability on Reducible Oxides.

Journal of the American Chemical Society Feb 3, 2026

Metal-oxide interactions are ubiquitous in many technological applications and involve a complex interplay between the oxide support and the metal nanoparticle. Particularly, it has been proposed that in strong metal-support interaction, the defect c... read more

Artificial Intelligence Medical Compendium