Reinvent

In the article illustrated here, scientists have developed a new method to speed up the discovery of new drugs. Traditionally, finding the right molecules for a new medicine involves a long and expensive process of designing, making, testing, and analyzing each potential compound in the lab. The researchers combined two advanced computer techniques to make this process faster and more efficient.

First, they used a tool called REINVENT, which employs artificial intelligence (AI) to create new molecules that could potentially work as drugs. Think of it as a smart generator that comes up with promising new compounds based on what it has learned from existing drugs.

Next, they used another tool called ESMACS to predict how well these new molecules would bind to target proteins in the body. Binding to the right protein is crucial for a molecule to be effective as a drug. ESMACS uses complex physics-based simulations to estimate this binding strength accurately.

By using these tools together on a supercomputer called Frontier, the researchers were able to quickly generate and test a large number of new molecules. This method proved to be very effective in finding promising new drug candidates that are different from those discovered using traditional methods.