SYSTEM AND METHOD FOR AUTOMATED RETROSYNTHESIS

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 id...

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Bibliographic Details
Main Authors Kamuntavicius, Gintautas, Jocys, Zygimantas, Prat, Alvaro, Bucher, Alwin, Tal, Roy
Format Patent
LanguageEnglish
Published 16.06.2022
Subjects
CALCULATING
COMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS
COMPUTING
COUNTING
ELECTRIC DIGITAL DATA PROCESSING
HANDLING RECORD CARRIERS
INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS
PHYSICS
PRESENTATION OF DATA
RECOGNITION OF DATA
RECORD CARRIERS
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Summary: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.
Bibliography:Application Number: US202117540142