Journal of chemical theory and computation
Jun 25, 2024
The accurate calculation of equilibrium constants for protein-protein association is of fundamental importance to quantitative biology and remains an outstanding challenge for computational biophysics. Traditionally, equilibrium constants have been c...
Journal of chemical information and modeling
Jun 25, 2024
We examined pretraining tasks leveraging abundant labeled data to effectively enhance molecular representation learning in downstream tasks, specifically emphasizing graph transformers to improve the prediction of ADMET properties. Our investigation ...
Proceedings of the National Academy of Sciences of the United States of America
Jun 25, 2024
Dynamic protein structures are crucial for deciphering their diverse biological functions. Two-dimensional infrared (2DIR) spectroscopy stands as an ideal tool for tracing rapid conformational evolutions in proteins. However, linking spectral charact...
PURPOSE: Recently, there has been rapid development in model-informed drug development, which has the potential to reduce animal experiments and accelerate drug discovery. Physiologically based pharmacokinetic (PBPK) and machine learning (ML) models ...
International journal of molecular sciences
Jun 25, 2024
(Ss) is one of the most devastating fungal pathogens, causing huge yield loss in multiple economically important crops including oilseed rape. Plant resistance to Ss pertains to quantitative disease resistance (QDR) controlled by multiple minor gene...
BACKGROUND: Prostate cancer (PCa) is the second leading cause of tumor-related mortality in men. Metastasis from advanced tumors is the primary cause of death among patients. Identifying novel and effective biomarkers is essential for understanding t...
BACKGROUND: Arteriosclerosis obliterans (ASO) is a chronic arterial disease that can lead to critical limb ischemia. Endovascular therapy is increasingly used for limb salvage in ASO patients, but the outcomes vary. The development of prediction mode...
BACKGROUND: Surgery in geriatric patients often poses risk of major postoperative complications. Acute kidney injury (AKI) is a common complication following noncardiac surgery and is associated with increased mortality. Early identification of geria...
BACKGROUND: Intrahepatic cholangiocarcinoma (ICC) has a poor prognosis and is understudied. Based on the clinical features of patients with ICC, we constructed machine learning models to understand their importance on survival and to accurately deter...
Residents learn the vesico-urethral anastomosis (VUA), a key step in robot-assisted radical prostatectomy (RARP), early in their training. VUA assessment and training significantly impact patient outcomes and have high educational value. This study a...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.