6 November 2020 - - French start-up Iktos, a company specialized in artificial intelligence for new drug design, has forged an additional collaboration agreement in AI for new drug design with science and technology company Merck KGaA, Darmstadt, Germany, the company said.

In this new collaboration, Iktos' de novo generative design technology will be used in a structure-enabled context to facilitate the rapid and cost-effective design of an undisclosed Merck KGaA, Darmstadt, Germany drug discovery program.

Iktos' AI technology, based on deep generative models, helps bring speed and efficiency to the drug discovery process, by automatically designing virtual novel molecules that have desired activities for treating a given disease.

This tackles one of the key challenges in drug design: rapid identification of molecules which simultaneously satisfy multiple bioactivity and drug-like criteria for drug discovery and development.

In the context of the new collaboration, Iktos' generative AI technology will be combined with structure-based modelling, with an iterative design of structures maximizing protein-ligand interaction, enabling identification of novel structures beyond the chemical space already explored in the project.

Iktos has emerged in the last 3 years as a world leader in AI for drug design.

In 2018, Iktos was the first AI company to publish an experimental validation of the generative AI technology for MPO in a real-life drug discovery project, and since then has announced collaborations with biopharmaceutical companies.

Iktos markets its AI technology both as services and as software products.

Iktos' generative AI SaaS software, Makya, has been deployed to several customers, and Spaya, Iktos' retro-synthesis AI SaaS platform, which has been accessible on the web since March 2020, is currently being deployed as a custom version within the collaborator's IT infrastructure.

Incorporated in October 2016, Iktos is a French start-up company specialized in the development of artificial intelligence solutions applied to chemical research, more specifically medicinal chemistry and new drug design.

Iktos is developing a proprietary and innovative solution based on deep learning generative models, which enables, using existing data, to design molecules that are optimized in silico to meet all the success criteria of a small molecule discovery project.

The use of Iktos technology enables major productivity gains in upstream pharmaceutical R and D. Iktos offers its technology both as professional services and as a SaaS software platform, Makya. Iktos is also developing Spaya, a synthesis planning software based upon Iktos' proprietary AI technology for retrosynthesis.

Merck KGaA, Darmstadt, Germany, a leading science and technology company, operates across healthcare, life science and performance materials.

Around 57,000 employees work to make a positive difference to millions of people's lives every day by creating more joyful and sustainable ways to live.

From advancing gene editing technologies and discovering unique ways to treat the most challenging diseases to enabling the intelligence of devices the company is everywhere.

In 2019, Merck KGaA, Darmstadt, Germany, generated sales of EUR 16.2bn in 66 countries.

The company holds the global rights to the name and trademark "Merck" internationally.

The only exceptions are the United States and Canada, where the business sectors of Merck KGaA, Darmstadt, Germany operate as EMD Serono in healthcare, MilliporeSigma in life science, and EMD Performance Materials.

It was founced in 1668.