Crystal structure prediction (CSP) of organic molecules is a critical task, especially in pharmaceuticals and materials ...

Prediction of crystal structures of organic molecules is a critical task in many industries, especially in pharmaceuticals and design of functional materials. In pharmaceuticals, crystal structures ...

Spiroaspertrione A is a complex polycyclic compound naturally produced by the fungus Aspergillus sp. TJ23. First isolated in ...

When machine learning is used to suggest new potential scientific insights or directions, algorithms sometimes offer ...

State-of-the-art AI programs can support the development of drugs by predicting how proteins interact with small molecules.

Researchers from the University at Albany and NYU Grossman School of Medicine have found a way to block a key cellular ...

Researchers at Harvard Medical School developed a tool that uses artificial intelligence to accelerate drug discovery and development. The new technology, called PDGrapher, applies machine learning to ...

The integration of artificial intelligence (AI) into drug discovery is revolutionizing pharmaceutical research by providing sophisticated tools for understanding and predicting complex biological ...

Proteins play a key role not only in the body, but also in medicine: they either serve as active ingredients, such as enzymes ...

Drug company Eli Lilly and NVIDIA announced a new partnership to build a supercomputer for drug research. Drug manufacturer ...