System and method for prediction of protein-ligand bioactivity and pose propriety
US11256994B1 · kind B1 · utility
Assignee
Inventors
Key dates
| Filing date | Mar 16, 2021 |
| Grant date | Feb 22, 2022 |
| Priority date | — |
| Expiry date | Mar 16, 2041 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG06V30/10
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A system and method that predicts whether a given protein-ligand pair is active or inactive and outputs a pose score classifying the propriety of the pose. A 3D bioactivity platform comprising a 3D bioactivity module and data platform scrapes empirical lab-based data that a docking simulator uses to generate a dataset from which a 3D-CNN model is trained. The model then may receive new protein-ligand pairs and determine a classification for the bioactivity and pose propriety of that protein-ligand pair. Furthermore, gradients relating to the binding affinity in the 3D model of the molecule may be used to generate profiles from which new protein targets may be determined.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.