Intelligent personalized chemical synthesis planning
AssigneeInternational Business Machines Corporation
InventorsAkihiro KISHIMOTO, Adi I. BOTEA, Beat BUESSER, Bei CHEN, Takahiko KOYAMA
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Abstract
Embodiments for intelligent discovery of preferred chemical reaction pathways to a synthesized target compound by a processor. Target compound data of a target compound a user intends to synthesize may be received. A preference score for one or more chemical reaction pathways to the target compound may be calculated based on one or more chemical reactions. One or more preferred chemical reaction pathways to the targeted compound may be determined using a modified retrosynthetic analysis according to the preference score for one or more chemical reactions.
Claims20
A method for intelligent discovery of preferred chemical reaction pathways to a synthesized target compound in a computing environment by a processor, comprising:
- receiving target compound data of a target compound a user intends to synthesize;
- calculating a preference score for one or more chemical reaction pathways to the target compound based on one or more chemical reactions;
- and
- determining one or more preferred chemical reaction pathways to the target compound using a modified retrosynthetic analysis according to the preference score for one or more chemical reactions.
A system for intelligent discovery of preferred chemical reaction pathways to a synthesized target compound, comprising:
- one or more computers with executable instructions that when executed cause the system to:
- receive target compound data of a target compound a user intends to synthesize;
- calculate a preference score for one or more chemical reaction pathways to the target compound based on one or more chemical reactions;
- and
- determine one or more preferred chemical reaction pathways to the target compound using a modified retrosynthetic analysis according to the preference score for one or more chemical reactions.
A computer program product for intelligent discovery of preferred chemical reaction pathways to a synthesized target compound by a processor, the computer program product comprising a non-transitory computer-readable storage medium having computer-readable program code portions stored therein, the computer-readable program code portions comprising:
- an executable portion that receives target compound data of a target compound a user intends to synthesize;
- an executable portion that calculates a preference score for one or more chemical reaction pathways to the target compound based on one or more chemical reactions;
- and
- an executable portion that determines one or more preferred chemical reaction pathways to the target compound using a modified retrosynthetic analysis according to the preference score for one or more chemical reactions.
Dependencies are inferred from the claim text.