Drug Design On The Fast Track

Improving existing drugs and finding new ones that will treat diseases with fewer side effects could be fast-tracked by a new computerized technique that mimics and automates drug design approaches that medicinal chemists already use. The computational drug discovery technique, its developers say, quickly identifies and optimizes drugs that interact with multiple protein targets to combat given diseases. At the same time, the system aims to minimize or eliminate target binding that could result in serious side effects. Its developers use it to refine existing drugs and design new ones with higher affinity interactions in a more automated way than has been possible. If their techniques bear fruit, they could lead to a rethinking of chemists’ approach to drug optimization and discovery. Several related de novo drug design methods have been proposed before, the researchers note in their paper (Nature, DOI: 10.1038/nature11691). “However, of those that have been experimentally tested, ...