In drug discovery, virtual screening is a fast and cost-effective way of narrowing down vast chemical libraries to identify the most promising hits, reducing synthesis and testing requirements while ...

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 ...

In recent years, cancer immunotherapy, exemplified by PD-1 and its ligand PD-L1 blockade, has made remarkable advances. But while immunotherapy drugs offer new treatment possibilities, only about 20% ...

Traditional drug development methods involve identifying a target protin (e.g., a cancer cell receptor) that causes disease, and then searching through countless molecular candidates (potential drugs) ...

This process is costly, time-consuming, and has a low success rate. KAIST researchers have developed an AI model that, using only information about the target protein, can design optimal drug ...