Representing a molecule in a way that captures both its structure and function is central to tasks such as molecular property prediction, drug drug ...

Although originally created merely as repositories for compounds synthesized within an organization, chemical databases can now be searched to give novel ideas for lead discovery. The familiar ...

Palladium-catalyzed coupling of a dibromo hexaphenylbenzene and a hexaphenylbenzene bis(boronic acid) gave a 168-carbon polyphenylene macrocycle. Its X-ray structure ...

Simulations Plus a leading provider of simulation and modeling software for pharmaceutical discovery and development, unveiled a new molecular design capability at the American Chemical Society ...