This article by Kimberly Mann Bruch, senior writer at the San Diego Supercomputer Center, examines the role of HPC systems at SDSC and at the Pittsburgh Supercomputing Center in the development of ...
Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...
A research team from the University of Hong Kong has developed a general computational protocol for phosphorescent platinum(II) complexes via high throughput virtual screening and Δ-learning ...
SAN FRANCISCO, Oct. 29, 2025 /PRNewswire/ --Numerion Labs, an AI-native company pioneering the application of AI/ML to drug discovery, today announced the release of a research paper co-authored by ...
In a recent review published in the journal Nature, researchers examined recent breakthroughs in ligand discovery tools, their potential to reshape the drug research and development process, and the ...
A novel computational drug screening strategy combined with lab experiments suggest that pralatrexate, a chemotherapy medication originally developed to treat lymphoma, could potentially be repurposed ...
Virtual-reality tools let chemists explore proteins and molecules, build and test potential drugs, and collaborate with colleagues remotely. In this video, C&EN reporter Sam Lemonick tries out a VR ...
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