Molecular Generation
We developed the GEMS (Genesis Exploration of Molecular Space) platform in a close collaboration between our chemists, ML researchers, and software engineers, ensuring that our generated molecules serve our chemists' needs at every stage of the drug discovery process.
During hit ID, GEMS generates billions of virtual molecules optimizing for lead-likeness, easy synthesizability, and diversity, in order to maximally explore the most promising patches of chemical space. During hit-to-lead and lead-optimization, our chemists direct GEMS to modify a starting set of hit or lead scaffolds, with a variety of settings available for larger scaffold-hopping changes or close-in lead-op scenarios. This allows us to drive towards drug candidates well-optimized for all potency + ADMET parameters with unprecedented speed and efficiency.