Polish computational chemistry outfit Molecule.one has raised $4.6 million to expand its quest to bring theoretical drug molecules to reality. Its machine learning systems predict the best ways to synthesize potentially valuable molecules, a crucial part of creating new drugs and treatments.
Molecule.one went onstage at Disrupt SF 2019’s Startup Battlefield, where they explained the difficulty faced by the drug discovery industry, basically that they come up with lots of theoretical treatments but can’t actually make the molecules.
The company’s system enters play when you have some exotic new compound you want to make in order to test it in real life, but don’t know how to make it. After all, these molecules are brand new to science — no one has created them before, so why should anyone know? Molecule.one creates a workflow starting with ordinary off-the-shelf chemicals and provides step by step instructions using known methods of how to go from A to B… and to C, D and so on (it’s rarely simple).
The company leverages machine learning and a large body of knowledge about chemical reactions to create these processes, though as CSO Stanisław Jastrzębski explained, they do it backwards.
“Synthesis planning can be characterized as a game,” he said. “In each move of this game, instead of moving a piece on a board, we break a chemical bond between a pair of atoms. The goal of the game is to break down a target molecule to molecules that can then be bought on the market and used to synthesize the target. We use algorithms similar to the ones used by DeepMind to master Go or chess to find the synthesis pathway.”
Co-founders Piotr Byrski and Paweł Włodarczyk-Pruszyński note that predicting organic reactions is no cakewalk, and that they have dedicated a great deal of resources toward making their system efficient and verifiable. The theoretical pathways they produce seem plausible but still need to be tested, something they do regularly internally so companies see that Molecule.one isn’t just selling good ideas but workable ones.
Since their debut at Disrupt, the company has acquired a number of customers with annual contracts, Byrski said, and rolled out lots of features on the platform. Włodarczyk-Pruszyński said that their efficiency has increased as well.
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