GlycoRoads: A platform for the de novo design of glycans

In the spirit of the various in silico de novo protein design products, GlycoRoads aims to introduce the world's first tool for de novo glycan design. Our cutting-edge screening platform will harness the power of molecular dynamics (MD) simulations to analyse hundreds of thousands of glycan structures, extracting crucial structural information to populate a comprehensive database (DB). This rich repository of data will serve as the foundation for an AI-driven user interface, designed to interrogate the DB and guide the de novo design of glycans that can adopt specific target conformations, greatly accelerating the exploration of their applications. The growing recognition of glycans' critical roles in biology and materials science underscores the transformative potential of our project. If successful, it will unlock unprecedented capabilities to customize glycans for targeted applications, opening new avenues in the design of next-generation therapeutics and materials. Within the ERC GlycoFold grant, our team has designed glycans with precise secondary structures. GlycoRoads builds on this groundwork to make the strategic design of glycans accessible to both academic and industrial researchers. This goal requires the completion on three critical objectives: I) Enhancing the current MD-based screening platform, II) Generating and systematically cataloguing a vast array of data into a comprehensive and accessible DB, and III) Developing an AI tool to leverage the DB to accelerate the design of glycans for diverse applications.The anticipated outcomes of our project—a detailed DB of glycan structures and a user-friendly interface for its interrogation—offer substantial commercialization prospects. Together, they pave the way for a groundbreaking shift in de novo glycan design across various fields.