COSMIC (molecular conformation space modeling in internal coordinates) can provide important insights into the 3D positioning and activity of molecules to help drive decisions about drug design. While ...

There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's ...

Genesis’ proprietary foundation model – Pearl – outperforms frontier models, including AlphaFold 3, on key benchmarks that predict utility in real-world drug discovery Pearl’s performance improved ...