Optical flow based forecasting of binding states in molecular dynamic simulations
US12387814B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Jan 21, 2021 |
| Grant date | Aug 12, 2025 |
| Priority date | — |
| Expiry date | Sep 18, 2042 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG06T2210/41
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A computer-implemented method for executing a computation task in a molecular dynamic simulation includes identifying a bonding target on a ligand; constructing a protein structure; rendering an image of the ligand; subsampling data pertaining to the constructed protein structure and the image of the ligand at a particular frequency; rendering a two-dimensional image of the constructed protein structure relative to the ligand from a plurality of viewpoints; computing optical flows of the protein structure relative to the ligand based on the two-dimensional image; analyzing the optical flows to determine a displacement of atoms; simulating a binding state outcome of the protein structure relative to the ligand for each of the plurality of viewpoints; and predicting a probability of the protein structure binding with the ligand, based on the predicted binding state outcome for each of the plurality of viewpoints.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.