System and method for automated retrosynthesis
US11354582B1 · kind B1 · utility
Assignee
Inventors
Key dates
| Filing date | Dec 1, 2021 |
| Grant date | Jun 7, 2022 |
| Priority date | — |
| Expiry date | Dec 1, 2041 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG06N3/006
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A system and method for automated retrosynthesis which can reliably identify valid and practical precursors and reaction pathways. The methodology involves a k-beam recursive process wherein at each stage of recursion, retrosynthesis is performed using a library of molecule disconnection rules to identify possible precursor sets, validation of the top k precursor sets is performed using a transformer-based forward reaction prediction scoring system, the best candidate of the top k precursor sets is selected, and a database is searched to determine whether the precursors are commercially available. The recursion process is repeated until a valid chain of chemical reactions is found wherein all precursors necessary to synthesize the target molecule are found to be commercially available.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.