A major development in its multi-year, multi-target AI drug discovery agreement with Janssen Pharmaceutica NV (Janssen), a division of the Janssen Pharmaceutical Companies of Johnson & Johnson, is the design of multiple small molecule hits by clinical stage generative artificial intelligence (AI)-driven drug discovery company Insilico Medicine (“Insilico”) that demonstrate experimental activity and selectivity against a neuroscience target.
In order to develop and experimentally validate novel molecules with properties that meet predetermined criteria for previously challenging-to-drug targets, Insilico and Janssen entered into a collaboration agreement in November 2020. This agreement would make use of both companies’ scientific expertise as well as Insilico’s platform. Throughout the partnership, Janssen was in charge of the drugs’ synthesis and validation.
“We are quite pleased with the outcomes of our partnership with Janssen. Alex Aliper, Ph.D., President of Insilico Medicine, stated, “This initiative shows that generative AI in small molecule discovery can deliver novel compounds to tackle difficult-to-drug targets.”
As per the deal, Insilico collaborated with Janssen to develop small molecule hits that had specific qualities for many targets that Janssen had identified, in exchange for upfront and milestone payments. Part of the company’s end-to-end Pharma.AI platform, Insilico used its proprietary generative AI drug design engine, Chemistry42, to create new compounds with the desired properties. Chemistry42 combines generative chemistry with conventional medicinal chemistry and physics-based computational chemistry methods in an iterative design cycle based on reinforcement learning.
Chemistry42 uses 42 pre-trained generative algorithms to create drug-like molecular structures. These algorithms use a variety of base methods, tactics, and molecule representations to comprehensively explore the chemical universe. It assigns a score to these AI-generated compounds according to many characteristics, such as potency, metabolic stability, and synthetic accessibility, which indicate their likelihood of success. Selectivity and ADME characteristics are used to further rate these new compounds. More than 20 pharmaceutical companies, as well as over 15 external and 30 internal programs, have benefited from Chemistry42. These programs include five clinical-stage initiatives, including a lead AI-designed and discovered therapeutic for idiopathic pulmonary fibrosis that is currently in Phase II trials, as well as innovative therapeutics for COVID-19, IBD, and cancer that are in Phase I trials.
Alex Zhavoronkov, Ph.D., the founder and CEO of Insilico Medicine, says, “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.” “Insilico is excited to keep applying our knowledge and creativity to create fresh treatment options for patients in need.”
