Experimental validation confirms the ability of artificial intelligence to accelerate drug discovery
Insilico Medicine, a global leader in artificial intelligence for drug discovery, announced the publication of a paper titled, "Deep learning enables rapid identification of potent DDR1 kinase inhibitors," in Nature Biotechnology. The paper describes a timed challenge, where the new artificial intelligence system called Generative Tensorial Reinforcement Learning (GENTRL) designed six novel inhibitors of DDR1, a kinase target implicated in fibrosis and other diseases, in 21 days. Four compounds were active in biochemical assays, and two were validated in cell-based assays. One lead candidate was tested and demonstrated favorable pharmacokinetics in mice.
The traditional drug discovery starts with the testing of thousands of small molecules in order to get to just a few lead-like molecules and only about one in ten of these molecules pass clinical trials in human patients. Even a slight improvement in the time it takes to discover new drugs or in the probability of success results in significant savings and public benefit.
The authors of the paper pioneered the field of generative chemistry with seminal publications in 2016 and experimental validation of the molecules generated by GENTRL represents a valuable milestone on the path to more efficient drug discovery powered by artificial intelligence.
Insilico Medicine is developing a comprehensive drug discovery pipeline utilizing artificial intelligence generating novel molecules with the specified properties for a variety of target classes and challenging targets with and without crystal structure rapidly generating leadlike hits. This pipeline was specifically developed to rapidly validate prospective targets with small-molecule chemistry and allow for rapid pharmaceutical drug discovery.