New Active Compounds from the Computer

Open-source platform "VirtualFlow" examines billions of molecules in a very short time / Joint press release issued by Freie Universität Berlin and Technische Universität Berlin. No 071/2020 from Apr 29, 2020 The development of new active compounds in medicine can take many years and potentially cost billions of euros. An international team of scientists including researchers from Freie Universität Berlin and Technische Universität Berlin has now succeeded in developing a platform that can examine billions of potentially active compounds in the shortest possible time. A paper on Inspired by the corona pandemic, the researchers have now started to use this platform to search for potentially active compounds that could block the coro rus proteins. A proven principle in medical drug research is to inhibit disease-causing proteins in the body by introducing small molecules that bind to the disease-causing protein at a specific location and thus manipulate or inhibit it. The principle is comparable to a lock-and-key system. So-called small molecules (keys) fit into a specific binding site (lock) of the disease-causing protein and disable it. The problem: There is potentially a huge number of more or less well-fitting keys (small molecules) that could form the basis for a new medical agent, and potentially all of them need to be tested. Computer simulations replacing cumbersome lab experiments, have the potential to solve these problems. "In a computer simulation, we can test a molecule's ability to dock on a disease-causing protein.