Novel molecules designed by artificial intelligence in 21 days are validated in mice

Novel molecules designed by artificial intelligence in 21 days are validated in mice


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.

Highlights:

  1. 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.

  2. Generative Adversarial Networks (GANs) are a form of AI imagination and are commonly used to generate images with specific properties

  3. Since the seminal publication by Insilico Medicine team in 2016 GANs are being explored for generation of novel molecular structures with specified properties

  4. For over 3 years scientists worldwide are developing the theoretical base for GANs and other machine learning techniques to substantially accelerate and improve the drug discovery process

  5. In the Nature Biotechnology paper titled "Deep learning enables rapid identification of potent DDR1 kinase inhibitors" for the first time the generative reinforcement learning technology was used to generate novel small molecules for a protein target that were validated in vitro and in vivo in just 46 days

https://www.nature.com/articles/s41587-019-0224-x

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