Journal of chemical information and modeling
Feb 18, 2025
There is significant interest in targeting disease-causing proteins with small molecule inhibitors to restore healthy cellular states. The ability to accurately predict the binding affinity of small molecules to a protein target in silico enables the...
Artificial intelligence (AI) has become a pivotal tool for medical image analysis, significantly enhancing drug discovery through improved diagnostics, staging, prognostication, and response assessment. At a high level, AI-driven image analysis enabl...
Advances in pharmacology (San Diego, Calif.)
Feb 16, 2025
Artificial Intelligence (AI) has revolutionized drug discovery by enhancing data collection, integration, and predictive modeling across various critical stages. It aggregates vast biological and chemical data, including genomic information, protein ...
RNAs are emerging as promising therapeutic targets, yet identifying small molecules that bind to them remains a significant challenge in drug discovery. This underscores the crucial role of computational modeling in predicting RNA-small molecule bind...
New drug development is a very challenging, expensive, and usually time-consuming process. This issue is very important with regard to antimicrobials, which are affected by the global issue of the development and spread of resistance. This framework ...
BACKGROUND: Sepsis remains a life-threatening condition in intensive care units (ICU) with high morbidity and mortality rates. Some biomarkers commonly used in clinic do not have the characteristics of rapid and specific growth and rapid decline afte...
BACKGROUND: Due to the recent revolution of artificial intelligence (AI), AI-enabled large language models (LLMs) have flourished and started to be applied in various sectors of science and medicine. Drug discovery and development are time-consuming,...
Journal of chemical information and modeling
Feb 12, 2025
In the emerging field of RNA drugs, circular RNA (circRNA) has attracted much attention as a novel multifunctional therapeutic target. Delving deeper into the intricate interactions between circRNA and disease is critical for driving drug discovery e...
Drug function prediction is a crucial task in drug discovery, design, and development, which involves the prediction of the biological functions of a drug molecule based on its chemical structure. Misleading drug function is a common reason for adver...
Journal of chemical information and modeling
Feb 11, 2025
Accurate prediction of molecular geometries is crucial for drug discovery and materials science. Existing fast conformer prediction algorithms often rely on approximate empirical energy functions, resulting in low accuracy. More accurate methods like...
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