Enabling structure-based drug discovery utilizing predicted models. (https://pubmed.ncbi.nlm.nih.gov/38306979/)

These scientists wanted to find new ways to discover drugs that can help people. They used computer models to predict the shapes of different molecules. These shapes are important because they can tell us if a molecule can be a good medicine or not.

To test their predictions, the scientists used a special method called free energy perturbation (FEP). This method helps them see how the molecules interact with a specific protein called hERG. This protein is important because it can affect the heart's electrical activity.

By using the FEP method, the scientists were able to confidently design new drugs that can interact with the hERG protein in a way that can be helpful. This study shows that using computer models to predict molecule shapes can be a valuable tool in discovering new medicines.

Miller EB., Hwang H., Shelley M., Placzek A., Rodrigues JPGLM., Suto RK., Wang L., Akinsanya K., Abel R. Enabling structure-based drug discovery utilizing predicted models. Cell. 2024 Feb 1;187(3):521-525. doi: 10.1016/j.cell.2023.12.034.