The COVID-19 pandemic has been a tragic event. At Molecule.one, our mission is to accelerate the process of creating medicines. During the past few days, we have been working out a way to help in the current situation.

Today, we release free access to Molecule.one’s synthetic accessibility screening (SAS) capabilities for every team involved in developing potential treatments and cures for COVID-19. We encourage teams working on de novo small molecule drug discovery to get in touch and start using our platform to validate their ideas.

We share the opinion that vaccine research and drug repurposing are more likely to provide short-term relief in the current situation. However, it is important to address the current challenge with everything in our power, and we think we can help drug design teams do their best in efforts to manage this crisis.

targets The target on the left has a pretty straightforward synthesis, whereas the one on the right poses a significant challenge due to an unusual moiety. Our technology allows distinguishing between them extremely quickly.

Today’s methods often tend to design unrealistic molecules that are difficult to synthesize. This problem is addressed by Molecule.one’s software. Using our platform, discovery teams can assess up to 10,000 compounds per hour in terms of how easy they are to synthesize. Afterward, the teams can use Molecule.one’s graphical interface to look at synthesis pathways for the molecules of choice.

A short presentation on the said capabilities can be found here.

t-SNE The dots represent compounds arranged spatially by Morgan fingerprint similarity. Colouring corresponds to target difficulty assessed by Molecule.one SAS score. Our score finds easy to synthesize compounds in each cluster.

Thanks to the support of our partner, Amazon Web Services, which contributes to this project by delivering the technology platform, neither you nor we have to worry about computational costs.

If you are working on drug design for COVID-19 and would like to quickly verify the synthesizability of your molecules, please get in touch. You can do so by emailing us. We will strive to do our best in helping you fight this challenge.

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Piotr Byrski