RouteWise – An Integration Friendly Platformfor Interactive Synthesis Routes
Effective visualization of complex synthesis routes is critical for computeraided synthesis planning (CASP), yet current solutions are limited in scope, integration flexibility, and chemical intuition. We introduce RouteWise, a versatile, containerized web application designed to address these unmet needs. Its modular architecture enables seamless integration into diverse environments, including popular prototyping platforms like Jupyter Notebook/Lab. Essentially, RouteWise adopts a reactioncentric visualization, prioritizing the intuitive representation of synthetic transformations over isolated substances, thereby enhancing usability for chemists. The platform accepts a well-defined, efficient JSON input representing synthesis graphs with routes defined as node cover sets, effortlessly incorporating reaction provenance, metadata (e.g., class, conditions), inventory information, and enabling simultaneous visualization of both evidencebased and predicted routes (e.g., from ASKCOS). Furthermore, RouteWise supports multiple parallel user sessions via a centralized FastAPI server, ensuring data privacy while facilitating automated data transmission from any CASP system. Scientific Contribution: This unique combination of features makes RouteWise the first tool to deliver accessible, chemically intuitive, and robust visualization for the evolving CASP landscape .
Authors
- Oleg V. Stroganov (ORCID: https://orcid.org/0000-0001-6190-823X)
- Michael D. Samuel (ORCID: https://orcid.org/0000-0002-4267-2724)
- Rob Gill
- Gergely Zahoránszky-Köhalmi (ORCID: https://orcid.org/0000-0002-2534-8770)
- Carleen Maitland
- Laura Brovold
- Alexander G. Godfrey (ORCID: https://orcid.org/0000-0003-3386-537X)
- Brandon Walker
- Tania Khasanova
- Ivan Grishagin (ORCID: https://orcid.org/0000-0003-2985-4336)
- Thierry Masquelin
- Ilia Vorontcov
- Jeyaraman Soundararajan
- Tim Palmer
- William S. Cole (ORCID: https://orcid.org/0000-0002-5714-3104)
- Jennifer King (ORCID: https://orcid.org/0009-0002-3794-5828)
- Sridhar Vuyyuru
- Nathan Miller (ORCID: https://orcid.org/0000-0002-8934-7857)
- Dhatri V. L. Penna
- Alexander Litvinov
- Brett Yang
- Uladzimir Pryshchep
- Darya Liashchynskaya
- Stefaniya Yanovich
Institutions
- Hatch (Canada) (CA)
- Rancho BioSciences (United States) (US)
- National Center for Advancing Translational Sciences (US)
Publication Details
- Journal
- ChemRxiv
- Published
- 2025-08-31
- DOI
- https://doi.org/10.26434/chemrxiv-2025-9n358
- Primary Topic
- Embedded Systems Design Techniques
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Institutes of Health
- National Center for Advancing Translational Sciences