Schrödinger, a New York, USA-based computational platform provider, and Germany’s Bayer entered into a 5-year technology alliance to develop a comprehensive de novo design solution. The aim of the collaboration is to accelerate the discovery of innovative high-quality drugs. The partners expect the technology to be capable of enumerating, screening, and scoring billions of synthetically feasible, virtual compounds supporting the identification and optimization of potential new therapeutic candidates.

The de novo design software will integrate Schrödinger’s molecular design technology, which relies on physics-based modeling augmented by machine learning, with Bayer’s proprietary in silico models predicting compound absorption, distribution, metabolism, excretion, toxicity (ADMET) and chemical synthesizability. The new software will be built on Schrödinger’s enterprise informatics solution, LiveDesign, and is intended to rapidly design large numbers of molecules and predict their properties.

“Underscoring our efforts in digital transformation along our value chain, our collaboration with Schrödinger is intended to leverage advanced physics-based methods and modern machine learning capabilities to increase discovery of viable drug candidates,” said Karl Ziegelbauer, head of Open Innovation & Digital Technologies at the Pharmaceuticals Division of Bayer. “The new co-developed technological solution is aimed at opening up new avenues for therapeutic discovery in the future, ultimately for the benefit of the patients.”