Automatic conformation analysis method for quasi-drug organic molecules
US11443834B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | May 9, 2018 |
| Grant date | Sep 13, 2022 |
| Priority date | — |
| Expiry date | Jun 17, 2040 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG06N3/126
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
The invention relates to an automatic conformation analysis method for quasi-drug organic molecules. The method includes: extracting a group of fragments from an input molecule, wherein there are primarily three types of fragments: a flexible bond fragment, a ring isomerism fragment and a conformation isomerism fragment; carrying out knowledge-based conformation recommendation; carrying out conformation recommendation based on force field scanning; verifying, by QM, the generated conformations, wherein if the verification succeeds, it indicates that the recommended conformations are valid; or otherwise, the force field is corrected; collecting conformation lists of the fragments; and combining and optimizing conformation parameters of the fragments through a genetic algorithm, and finding out a set of optimal conformations. The invention integrates the advantages of a knowledge-based method and the advantages of a computation method, so that accurate conformation recommendations can be acquired.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.