Insilico Medicine Publishes Molecular Structures for Key Protein Target of SARS-CoV-2

Insilico Medicine announced today that it will publish structures of small molecules targeting the key protein SARS-CoV-2 (formerly 2019-nCoV) 3C-like protease. It will synthesize and test up to 100 molecules using its own resources and the resources generously offered by its closest partners, to contribute to the global effort. The rest of the structures are published on the company website with the annotation submitted to the bioRxiv preprint server.

By making these structures available to the general public, Insilico hopes those who are interested in finding a potential treatment for this viral infection could synthesize and test these molecules.

The generated molecules are published at HERE and will be continuously updated.

One of the bottlenecks in AI-powered drug discovery is the ability to synthesize and test the molecules quickly. Advanced generative chemistry approaches allow for many diverse molecular structures to be designed with a variety of properties as generation conditions. However, synthesis and validation may take some time and could require substantial resources. Therefore, Insilico Medicine selected up to 100 molecules to be synthesized and tested, with the rest of the generated structures deposited on the website.

For synthesis and screening Insilico joined forces with many functions of the largest international open research platform, and the company will make its staff and resources available to support drug discovery process to contribute to the global fight against this new health threat.

“During this difficult time, every promising approach must be used to expedite the drug discovery efforts against 2019-nCoV, including utilizing the generative chemistry part of our end-to-end drug discovery pipeline. We encourage medicinal chemists to evaluate the generated molecules, provide their feedback and consider them for synthesis. Our team will also synthesize and test several of the generated compounds.” said Alex Zhavoronkov, PhD, CEO of Insilico Medicine.

About Insilico Medicine

Insilico Medicine is an artificial intelligence company with offices in six countries and regions striving to accelerate three areas of drug discovery and development: disease target identification, generation of novel molecules (generative chemistry) and synthetic biological data (generative biology), and prediction of clinical trial outcomes. The Company was the first to apply the generative adversarial networks (GANs) and reinforcement learning (RL) to generate new molecular structures with the specified parameters in 2015. In addition to collaborating with large pharmaceutical companies, Insilico Medicine is also pursuing internal drug discovery programs in different disease areas.

This article was updated on Feb 11 to reflect the naming of the virus from the provisional 2019-nCoV to SARS-CoV-2. The disease caused by SARS-CoV-2 is now called COVID-19.

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