The AI technology, based on deep generative models, is aimed at bringing speed and efficiency to the drug discovery process, by automatically designing virtual novel molecules that have desired activities for treating a particular disease. The approach tackles a key challenge of drug design, including rapid identification of molecules to simultaneously satisfy multiple bioactivity and drug-like criteria for drug discovery and development.

Iktos’ de novo generative design knowhow will be used in a structure-enabled context to facilitate the rapid and cost-effective design of an undisclosed Merck drug discovery program. In the project, the technology will be combined with structure-based modeling that maximizes protein-ligand interaction to enable identification of novel structures beyond the chemical space already explored in the project.

“AI has the potential to improve and accelerate the drug discovery process, which could mean faster access to novel treatment options for patients,” said Joern-Peter Halle, global head of research for Merck’s healthcare business.  “This additional collaboration with Iktos illustrates our commitment to partnerships to access the latest technology to enrich our discovery engine,” he said.

The collaboration builds on an initial agreement announced last year. Merck’s scientists are already using Iktos’ de novo design software platform Makya for Multi Parameter Optimization (MPO). The partner’s feedback, said Yann Gaston-Mathé, president and CEO of Iktos, “is highly valuable in guiding us to improve our product and better address the market’s needs.”

In 2018, Iktos became the first AI specialist to publish an experimental validation of the generative AI technology for MPO in a real-life drug discovery project, Since then, it has agreed collaborations with a number of biopharmaceutical companies. The company markets its technology both as services and as software products.    

Author: Dede Williams, Freelance Journalist