Ligand-based drug design combines AI and QSAR modeling to prioritize drug candidates, minimizing preclinical failures and ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...

Researchers at the Department of Energy’s SLAC National Accelerator Laboratory have built a generative AI model that reconstructs the three-dimensional geometry of molecules from the scattered ion ...

Chemists may soon have one less rigorous step to worry about when searching for the right molecules to accomplish their highly specific innovation needs. Scientists have now built a new machine ...

Using generative artificial intelligence (generative AI), scientists from Massachusetts Institute of Technology (MIT) and their collaborators elsewhere designed novel antibiotics capable of combating ...

Developing new molecular compounds is crucial to address pressing challenges, from drug discovery to sustainable materials. However, discovering viable new molecules is challenging due to the vastness ...

The study, published in Communications Chemistry, explores the first AI‑powered model that can keep molecular simulations running safely and smoothly, even when molecules are pushed to extreme ...