Creation of new chemical compounds having desired properties using accumulated chemical data to construct a new chemical structure for synthesis
US11087861B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Mar 15, 2018 |
| Grant date | Aug 10, 2021 |
| Priority date | — |
| Expiry date | Aug 18, 2039 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/30
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A computer implemented method of generating new chemical compounds is provided. The method includes preparing a data-driven substructure feature vector for each of a plurality of chemical compounds for which a chemical or physical property is known. The method further includes preparing a predefined component feature vector, creating a regression model to predict a target value for the chemical or physical property, and performing a search algorithm to identify substructure features that affect the target value for the chemical or physical property. The method further includes generating a candidate structure having the target value for the chemical or physical property, and synthesizing the candidate structure.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.