{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/computer-assisted-retrosynthesis-based-on","title":"Computer-Assisted Retrosynthesis Based on Molecular Similarity","arxiv_id":null,"date":"2017-11-16","proceeding":"ACS Cent. Sci. 2017 11","authors":["Connor W. Coley","Luke Rogers","William H. Green","and Klavs F. Jensen"],"abstract":"We demonstrate molecular similarity to be a surprisingly effective metric for proposing and ranking one-step retrosynthetic disconnections based on analogy to precedent reactions. The developed approach mimics the retrosynthetic strategy defined implicitly by a corpus of known reactions without the need to encode any chemical knowledge. Using 40 000 reactions from the patent literature as a knowledge base, the recorded reactants are among the top 10 proposed precursors in 74.1% of 5000 test reactions, providing strong quantitative support for our methodology. Extension of the one-step strategy to multistep pathway planning is demonstrated and discussed for two exemplary drug products.","url_abs":"https://pubs.acs.org/doi/10.1021/acscentsci.7b00355","url_pdf":"https://pubs.acs.org/doi/epdf/10.1021/acscentsci.7b00355","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"computer-assisted-retrosynthesis-based-on","repo_url":"https://github.com/connorcoley/retrosim","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[{"task_slug":"retrosynthesis","task_name":"Retrosynthesis"},{"task_slug":"single-step-retrosynthesis","task_name":"Single-step retrosynthesis"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[{"leaderboard":"/sota/single-step-retrosynthesis-on-uspto-50k","task":"Single-step retrosynthesis","dataset":"USPTO-50k","model":"RetroSim (reaction class as prior)","rank_in_archive_order":25,"of":35,"metrics":{"Top-1 accuracy":"52.9","Top-10 accuracy":"88.1","Top-3 accuracy":"73.8","Top-5 accuracy":"81.2"},"uses_additional_data":false},{"leaderboard":"/sota/single-step-retrosynthesis-on-uspto-50k","task":"Single-step retrosynthesis","dataset":"USPTO-50k","model":"RetroSim (reaction class unknown)","rank_in_archive_order":34,"of":35,"metrics":{"Top-1 accuracy":"37.3","Top-10 accuracy":"74.1","Top-3 accuracy":"54.7","Top-5 accuracy":"63.3"},"uses_additional_data":false}],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}