US 12,462,900 B2
Retrosynthesis systems and methods
Anton Konstantinov, Saint Petersburg (RU); Evgeny Olegovich Putin, St. Petersburg (RU); Bogdan Zagribelnyy, Pak Shek Kok (HK); Yan A. Ivanenkov, Moscow (RU); and Aleksandrs Zavoronkovs, Pak Shek Kok (HK)
Assigned to INSILICO MEDICINE IP LIMITED, Hong Kong (HK)
Filed by Insilico Medicine IP Limited
Filed on Nov. 29, 2021, as Appl. No. 17/456,860.
Claims priority of provisional application 63/119,514, filed on Nov. 30, 2020.
Prior Publication US 2022/0172802 A1, Jun. 2, 2022
Int. Cl. G16C 20/10 (2019.01); G16C 20/70 (2019.01)
CPC G16C 20/10 (2019.02) [G16C 20/70 (2019.02)] 23 Claims
OG exemplary drawing
 
1. A method of determining synthesis of a chemical compound, the method comprising:
providing target compound data of a structure of a target compound;
performing a chemical synthesis search with the target compound data for at least one reaction pathway for the target compound;
processing the target compound data through a single-step reaction enumeration algorithm to obtain at least one reaction step of the at least one reaction pathway, the reaction step having a substrate set of reagents that produce the target compound or a target compound precursor, wherein the single-step reaction enumeration algorithm is configured to generate a list of possible single-step reactions including the at least one reaction step;
processing the at least one reaction step of the at least one reaction pathway of the target compound with the at least one reaction pathway scoring mechanism model to obtain a reaction step score for each reaction step or each reaction pathway;
constructing a plurality of reaction pathways for the target compound based on the at least one reaction step and the at least one reaction step score;
providing at least one reaction selectivity filter having a selectivity criteria;
filtering the plurality of reaction pathways with the at least one reaction selectivity filter, wherein any reaction pathway violating the selectivity criteria is filtered out of the plurality of reaction pathways;
ranking the plurality of reaction pathways to obtain a reaction pathway listing;
providing the reaction pathway listing having the ranked reaction pathways;
selecting a reaction pathway from the reaction pathway listing; and
synthesizing the target compound into a physical form based on the selected reaction pathway.