Journal of chemical information and modeling
May 26, 2025
An effective approach in the development of novel antivirals is to target the assembly of viral capsids by using capsid assembly modulators (CAMs). CAMs targeting hepatitis B virus (HBV) have two major modes of function: they can either accelerate nu...
Journal of chemical information and modeling
May 26, 2025
Coumarin derivatives have been widely developed and utilized as chromophores and fluorophores in various research fields. In this study, we constructed an experimental database of the optical properties─specifically, absorption and emission wavelengt...
Journal of chemical information and modeling
May 26, 2025
Computational prediction of potential drug side effects plays a crucial role in reducing health risks for clinical patients and accelerating drug development. Recent methods have constructed heterogeneous graphs that represent drugs and their side ef...
Journal of chemical information and modeling
May 26, 2025
Machine learning-based interatomic potentials (MLIPs) have transformed the prediction of potential energy surfaces (PESs), achieving accuracy comparable to calculations. However, atomic energy predictions, often assumed to lack physical meaning, rem...
Hypoglycemia is a serious complication in individuals with type 2 diabetes mellitus. Identifying who is most at risk remains challenging due to the non-linear relationships between hypoglycemia and its associated risk factors. The objective of this s...
Current care in multiple sclerosis (MS) primarily relies on infrequently obtained data such as magnetic resonance imaging, clinical laboratory tests or clinical history, resulting in subtle changes that may occur between visits being missed. Mobile t...
The prediction of in-hospital mortality in cancer patients with acute pulmonary embolism (APE) remains a significant clinical challenge. This study aimed to develop and validate a machine learning model using XGBoost to predict in-hospital mortality ...
Heavy metal concentration in pregnant women affects neurocognitive and behavioral development of their infants and children. The majority of existing research focusing on pregnant women's heavy metal concentration has considered individual environmen...
In order to improve predictability of outcome and reduce costly rounds of trial-and-error, machine learning models have been of increasing importance in the field of synthetic biology. Besides applications in predicting genome annotation, process par...
BACKGROUND: Interstitial lung disease (ILD) and pulmonary arterial hypertension (PAH) are severe, life-threatening complications of systemic lupus erythematosus (SLE). Early identification of high-risk patients remains challenging due to the lack of ...
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