Toxic substructure extraction using clustering and scaffold extraction
US11367006B1 · kind B1 · utility
Assignee
Inventors
Key dates
| Filing date | Aug 10, 2021 |
| Grant date | Jun 21, 2022 |
| Priority date | — |
| Expiry date | Aug 10, 2041 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16H10/20
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A system and method that takes in a data set comprising molecular structure data and properties of interest, e.g., ADMET, EC50, IC50, etc., and determines the substructures that cause or do not cause the property of interest. The substructures may then be used to filter out potentially harmful new proposed/generated molecules or create a new data set of known active/inactive substructures of a property of interest that may fulfill other obligations. The system comprises a substructure extraction module which further comprises a scaffold extraction module and a comparison module. A scaffold extraction module clusters, searches, and extracts substructures in question while a comparison module compares the bioactivity of each molecule with and without each substructure in question to determine the substructures effect on the property of interest.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.