System and method for discovering chemically active compounds of a molecule
US11791018B1 · kind B1 · utility
Assignee
Inventors
Key dates
| Filing date | Jul 16, 2019 |
| Grant date | Oct 17, 2023 |
| Priority date | — |
| Expiry date | Aug 4, 2042 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/80
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
Described is a system for automatically identifying chemical properties of a molecule. A chemical representation of a molecular structure is converted into atomic features and an adjacency matrix. The atomic features and the adjacency matrix are processed with a neural network, resulting in neural activations corresponding to each atom in the molecular structure. The system determines a probability for each atom quantifying its relevance for a given chemical characteristic. The probabilities are displayed as a graphical representation on the molecular structure, and groups of atoms are identified for the given chemical characteristic from the graphical representation. The identified groups of atoms for the given chemical characteristic are stored in a database, and a new molecule having the given chemical characteristic is designed based on the stored identified groups of atoms.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.