News Release

Insilico Medicine announces AI drug discovery milestone achievement in pharma collaboration

Business Announcement

InSilico Medicine

Clinical stage generative artificial intelligence (AI)-driven drug discovery company Insilico Medicine (“Insilico”) announced today that its generative AI platform has designed multiple small molecule hits that show experimental activity and selectivity against a neuroscience target – a key milestone in its multi-year, multi-target AI drug discovery agreement with Janssen Pharmaceutica NV (Janssen), part of the Janssen Pharmaceutical Companies of Johnson & Johnson.

Insilico and Janssen entered into the collaboration agreement in November 2020 to use Insilico’s platform as well as scientific expertise from Insilico and Janssen to generate and experimentally validate novel molecules with properties meeting specified criteria for previously difficult-to-drug targets. Janssen was responsible for the synthesis and validation of the compounds during the collaboration.

“We are very happy with the results of our collaboration with Janssen. This initiative demonstrates that generative AI in small molecule discovery can deliver novel compounds to tackle difficult-to-drug targets," said Alex Aliper, Ph.D., President of Insilico Medicine. 

Under the terms of the agreement, Insilico worked with Janssen to design small molecule hits with defined properties for several targets identified by Janssen, receiving upfront and milestone payments. Insilico used its proprietary generative AI drug design engine, Chemistry42 – part of the company’s end-to-end Pharma.AI platform – which combines generative chemistry with traditional medicinal chemistry and physics-based computational chemistry methods in a reinforcement learning iterative design cycle to design new compounds with desired properties. 

Chemistry42 relies on 42 generative algorithms that have been pre-trained to design drug-like molecular structures, drawing from various molecule representations, base algorithms, and strategies to explore the chemical space thoroughly. It scores these AI-generated molecules based on which are most likely to succeed in terms of potency, metabolic stability, synthetic accessibility and other criteria. These novel molecules are further ranked based on their ADME and selectivity profiles. Chemistry42 has been leveraged by over 20 pharmaceutical companies and over 15 external and 30 internal programs, including five clinical-stage programs: a lead AI-discovered and AI-designed therapeutic for idiopathic pulmonary fibrosis in Phase II trials, and novel therapeutics for cancer, IBD, and COVID-19 in Phase I trials.

“This milestone achievement with Janssen provides further validation of our AI drug discovery process and the capabilities of our Pharma.AI platform, which has continued to evolve and incorporate the latest technological advances,” says Insilico Medicine founder and CEO Alex Zhavoronkov, Ph.D. “Insilico looks forward to continuing to use our expertise and innovation to develop new therapeutic options for patients in need.”


About Insilico Medicine

Insilico Medicine, a clinical stage biotech company powered by generative AI, is connecting biology, chemistry, and clinical trials analysis using next-generation AI systems. The company has developed AI platforms that utilize deep generative models, reinforcement learning, transformers, and other modern machine learning techniques for novel target discovery and the generation of novel molecular structures with desired properties. Insilico Medicine is developing breakthrough solutions to discover and develop innovative drugs for cancer, fibrosis, immunity, central nervous system diseases, infectious diseases, autoimmune diseases, and aging-related diseases.

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