Merck KGaA has entered into a licensing agreement with Cyclica Inc. for the use of Ligand Express, a cloud-based in silico proteome screening platform. Ligand Express is a structure-based and artificial intelligence (AI) augmented platform that is being used to uncover novel targets that are modeled to interact with a small molecule. The one-year agreement will enable Merck KGaA to quickly and efficiently elucidate mechanisms of action, evaluate safety profiles and explore additional applications for a number of its investigational small molecules, including those identified in highly disease-relevant phenotypic screens.

“With scientific curiosity at the heart of everything we do, the pursuit of state-of-the-art research techniques and technologies is integral to complement our internal discovery engine,” said Belén Garijo, member of the executive board and chief executive officer Healthcare, Merck KGaA, Darmstadt, Germany. “Artificial intelligence has the power to make the previously unimaginable a reality – we are eager to harness these new possibilities to help drive the discoveries that can transform the lives of people affected by difficult-to-treat diseases.”

Traditional development of small molecule therapies focuses on specific, disease-associated protein targets. However, once a drug enters the body, it interacts with dozens, if not hundreds, of proteins before it is eliminated from the body. With Ligand Express, it is possible to capture a unique view of the proteome for a given small molecule. As the technology can model the ways in which a small molecule will interact with all proteins (of known structure), it can help identify both ‘on-targets’ (interactions that may have a desirable effect on a certain disease), as well as ‘off-targets’ (interactions that may cause an adverse effect).