Journal of chemical information and modeling
Mar 30, 2025
Computational predictions of biomolecular structure via artificial intelligence (AI) based approaches, as exemplified by AlphaFold software, have the potential to model of all life's biomolecules. We performed oligonucleotide structure prediction and...
Journal of chemical information and modeling
Mar 28, 2025
Accurate retention time (RT) prediction in liquid chromatography remains a significant consideration in molecular analysis. In this study, we explore the use of a transformer-based language model to predict RTs by treating simplified molecular input ...
Journal of chemical information and modeling
Mar 28, 2025
With the breakthroughs in protein structure prediction technology, constructing atomic structures from cryo-electron microscopy (cryo-EM) density maps through structural fitting has become increasingly critical. However, the accuracy of the construct...
Journal of chemical information and modeling
Mar 27, 2025
Machine learning potentials (MLPs) have revolutionized molecular simulation by providing efficient and accurate models for predicting atomic interactions. MLPs continue to advance and have had profound impact in applications that include drug discove...
Journal of chemical information and modeling
Mar 27, 2025
Cardiotoxicity refers to the inhibitory effects of drugs on cardiac ion channels. Accurate prediction of cardiotoxicity is crucial yet challenging, as it directly impacts the evaluation of cardiac drug efficacy and safety. Numerous methods have been ...
Journal of chemical information and modeling
Mar 27, 2025
This paper reviews the recent and most impactful advancements in the application of artificial neural networks in modeling the properties of ionic liquids. As salts that are liquid at temperatures below 100 °C, ionic liquids possess unique properties...
Journal of chemical information and modeling
Mar 26, 2025
drug prioritization may be a promising and time-saving strategy to identify potential drugs, standing as a faster and more cost-effective approach than approaches. In recent years, artificial intelligence has greatly evolved the drug development pr...
Journal of chemical information and modeling
Mar 24, 2025
A complex web of intermolecular interactions defines and regulates biological processes. Understanding this web has been particularly challenging because of the sheer number of actors in biological systems: ∼10 proteins in a typical human cell offer ...
Journal of chemical information and modeling
Mar 24, 2025
The potential of hydrogen (pH) influences the function of the enzyme. Measuring or predicting the optimal pH (pH) at which enzymes exhibit maximal catalytic activity is crucial for enzyme design and application. The rapid development of enzyme mining...
Journal of chemical information and modeling
Mar 24, 2025
Bioactive peptides from food sources offer a safe and biocompatible approach to enzyme inhibition, with potential applications in managing metabolic disorders such as hyperuricemia and gout, conditions linked to excessive xanthine oxidase activity. U...