Neural networks : the official journal of the International Neural Network Society
39631255
Deep learning-based cell senescence detection is crucial for accurate quantitative analysis of senescence assessment. However, senescent cells are small in size and have little differences in appearance and shape in different states, which leads to i...
International journal of molecular sciences
39596415
The enthusiastic adoption of make-on-demand chemical libraries for virtual screening has highlighted the need for methods that deliver improved hit-finding discovery rates. Traditional virtual screening methods are often inaccurate, with most compoun...
The secondary metabolites of seawater and freshwater blue-green algae are a rich natural product pool containing diverse compounds with various functions, including antiviral compounds; however, high-efficiency methods to screen such compounds are la...
In the race to combat ever-evolving diseases, the drug discovery process often faces the hurdles of high-cost and time-consuming procedures. To tackle these challenges and enhance the efficiency of identifying new therapeutic agents, we introduce Vir...
Journal of chemical information and modeling
39440790
In the rapidly evolving field of drug discovery, high-throughput screening (HTS) is essential for identifying bioactive compounds. This study introduces a novel application of data valuation, a concept for evaluating the importance of data points bas...
Cardiac screening of newly discovered drugs remains a longstanding challenge for the pharmaceutical industry. While therapeutic efficacy and cardiotoxicity are evaluated through preclinical biochemical and animal testing, 90 % of lead compounds fail ...
Drug design has always been pursuing techniques with time- and cost-benefits. Virtual screening, generally classified as ligand-based (LBVS) and structure-based (SBVS) approaches, could identify active compounds in the large chemical library to reduc...
At GSK, we have implemented custom integrated robotics platforms housed in bespoke biosafety enclosures to augment our capabilities in advanced cellular screening. Here we present and discuss the impact of one such system, the Cellular Automated Scre...
Journal of chemical information and modeling
39480410
Alzheimer's disease (AD), a prevalent neurodegenerative disorder, presents significant challenges in drug development due to its multifactorial nature and complex pathophysiology. The AlzyFinder Platform, introduced in this study, addresses these cha...
Graph neural networks (GNN) offer an alternative approach to boost the screening effectiveness in drug discovery. However, their efficacy is often hindered by limited datasets. To address this limitation, we introduced a robust GNN training framework...