Journal of chemical information and modeling
Oct 14, 2025
Pose prediction of ligands to proteins remains a central challenge of structure-based drug design. Although data leakage and generalizability concerns remain, data-driven methods for pose prediction (i.e., based on deep learning and diffusion) now ro...
Diabetic retinopathy (DR), a serious eye condition in diabetic patients, requires early and precise detection for effective treatment. Late diagnosis and poor blood sugar control exacerbate this condition, highlighting the need for improved diagnosti...
Obstructive Sleep Apnea Hypopnea Syndrome (OSAHS) is a prevalent systemic disorder affecting approximately 1 billion people worldwide, associated with severe outcomes such as sudden death and traffic accidents. Despite its significant impact, OSAHS i...
This study focuses on predicting the solubility of paracetamol and density of solvent using temperature (T) and pressure (P) as inputs. The process for production of the drug is supercritical technique in which the focus was on theoretical investigat...
With the fast growth in the population of the world, there is a constantly increasing requirement for sustainable food supplies. Agriculture is the backbone of the global food supply, with vegetables and fruits being essential for a balanced intake. ...
Adversarial training is an effective defense method for deep models against adversarial attacks. However, current adversarial training methods require retraining the entire neural network, which consumes a significant amount of computational resource...
The increasing prevalence of brain tumors calls for the development of accurate and reliable diagnostic tools. Whereas traditional techniques offer some benefits, they can hardly detect or accurately classify the type of a tumor at an early stage, cr...
Ferrohydrodynamics of blood containing magnetic nanocarriers was carried out in this study to evaluate the influence of magnetic field on the nanocarrier drug delivery formulation, with the goal of improving spatial control and efficiency in advanced...
This study integrated ancient Traditional Chinese Medicine (TCM) pulse diagnosis techniques with modern machine learning to advance contemporary medical diagnostics. A portable intelligent TCM pulse diagnostic device was developed using MEMS and CMOS...
To enhance the cost-effectiveness of vascular robotic systems in clinical settings, this study constructs an integrated forecasting-optimization framework for long-term resource planning. A weekly demand forecasting model is developed using the SARIM...
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