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US 11,961,595 B2Granted
Computational generation of chemical synthesis routes and methods
AssigneeSRI International
InventorsPeter Madrid, Nathan Collins, Mario Latendresse, Jeremiah Malerich, Markus Krummenacker
Life of this patent
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Abstract
Retrosynthetic methods are described for determining one or more optimal synthetic routes to generate a target compound.
Claims19
A method comprising:
- determining, by a computing device, based on a first one or more sets of chemical reactions, a plurality of known chemical reactions;
- determining, by the computing device, based on a target compound and generalized known chemical transformations, a plurality of computationally generated chemical reactions that is different from the plurality of known chemical reactions;
- applying, by the computing device, a trained classifier to each of the plurality of computationally generated chemical reactions to classify one or more computationally generated chemical reactions from the plurality of computationally generated chemical reactions as successful computationally generated chemical reactions, the trained classifier comprising a machine learning model for execution by the computing device and trained using training data comprising one or more chemical reactions categorized as successful and one or more chemical reactions categorized as unsuccessful;
- generating, by the computing device, based on the one or more successful computationally generated chemical reactions and the plurality of known chemical reactions, a plurality of chemical reactions, wherein each chemical transition of the plurality of chemical reactions represents a transformation of a first compound to a second compound;
- determining, by the computing device, based on the target compound, a plurality of chemical synthesis routes, wherein each chemical synthesis route of the plurality of chemical synthesis routes comprises one or more chemical reactions of the plurality of chemical reactions and each chemical synthesis route of the plurality of chemical synthesis routes produces the target compound;
- identifying, by the computing device, a chemical synthesis route of the plurality of chemical synthesis routes having a corresponding cost less than a threshold;
- and
- performing chemical synthesis of the identified chemical synthesis route to synthesize the target compound.
5 more elements
A method comprising:
- receiving feedstock;
- and
- synthesizing a target compound from the feedstock routed by a process comprising:
- determining, based on one or more sets of chemical reactions, a plurality of known chemical reactions;
- determining, based on a target compound and generalized known chemical transformations, a plurality of computationally generated chemical reactions that is different from the plurality of known chemical reactions;
- applying a trained classifier to each of the plurality of computationally generated chemical reactions to classify one or more computationally generated chemical reactions from the plurality of computationally generated chemical reactions as successful computationally generated chemical reactions, the trained classifier comprising a machine learning model for execution by the computing device and trained using training data comprising one or more chemical reactions categorized as successful and one or more chemical reactions categorized as unsuccessful;
- generating, based on the one or more successful computationally generated chemical reactions and the plurality of known chemical reactions, a plurality of chemical reactions, wherein each chemical transition of the plurality of chemical reactions represents a transformation of a first compound to a second compound;
- determining, based on the target compound, a plurality of chemical synthesis routes, wherein each chemical synthesis route of the plurality of chemical synthesis routes comprises one or more chemical reactions of the plurality of chemical reactions and each chemical synthesis route of the plurality of chemical synthesis routes produces the target compound;
- identifying a chemical synthesis route of the plurality of chemical synthesis routes having a corresponding cost less than a threshold;
- and
- performing chemical synthesis of the identified chemical synthesis route to synthesize the target compound from the feedstock.
8 more elements
Dependencies are inferred from the claim text.