Harnessing biomolecular motion to design novel therapeutics that precisely reprogram protein function
drug discovery
Target insights
Modeling biomolecular motion uncovers novel therapeutic approaches
Considering the dynamic behavior of proteins expands the design space of therapeutics. Here, we simulate the dynamic protein-protein interface to pinpoint optimal strategies for designing molecules that maximize the intended conformational and therapeutic effect.
Generative design
Computational models generate diverse molecular designs aligned with the therapeutic hypothesis
Here, we search the design space for molecular glues that will reprogram protein function by stabilizing the desired protein-protein interface.
Computational assay
Predictive models enable accurate and high-throughput evaluation of therapeutic potency of molecular designs
Computational models forecast not only the affinities of the designed molecules for the target proteins but also their effects on functions. Here, we interrogate the efficacy of therapeutic degraders in tagging a protein for degradation. The therapeutic degraders induce transfer of ubiquitin to the surface lysines on the target protein.
Accelerating discovery
Our binding free (BFE) energy calculations enabled discovery of twice as many bioactive molecules from half as many synthesized.
Expanding the design space